InChI=1/C3H4Cl2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)

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Inherent Properties, Identifiers and References

ChemSpider ID:	6178
Empirical Formula:	C₃H₄Cl₂O₂
Molecular Weight:	142.9687
Nominal Mass:	142 Da
Average Mass:	142.9687 Da
Monoisotopic Mass:	141.958835 Da

Systematic Name:

2,2-dichloropropanoic acid

SMILES:

ClC(Cl)(C(=O)O)C

InChI:

InChI=1/C3H4Cl2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)

InChIKey:

NDUPDOJHUQKPAG-UHFFFAOYAO

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Supplemental Information

User Data

experimental physchem properties

Boiling Point: 90-92/14mm

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 374F

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: >110(230F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Freezing Point: 46F

No description available

Specific Gravity: 1.389

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Specific Gravity: 1.40

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Refraction Index: 1.4544

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

Solubility: 50%

No description available

Ionization Potential: ?

No description available

Vapor Pressure: ?

No description available

miscellaneous

Appearance: Colorless liquid with an acrid odor. [herbicide] [Note: A white to tan powder below 46F. The sodium salt, a white powder, is often used.]

Visual appearance of the given substance.

Safety: DANGER: CORROSIVE, burns skin and eyes

See Chemical Safety

First Aid: Eye: Irrigate immediately Skin: Water wash immediately Breathing: Respiratory support Swallow: Medical attention immediately

No description available

Exposure Routes: inhalation, ingestion, skin and/or eye contact

No description available

Symptoms: Irritation eyes, skin, upper respiratory system; skin burns; lassitude (weakness, exhaustion), loss of appetite, diarrhea, vomiting, slowing of pulse; central nervous system depression

No description available

Target Organs: Eyes, skin, respiratory system, gastrointestinal tract, central nervous system

No description available

Incompatibilities and Reactivities: Metals [Note: Very corrosive to aluminum & copper alloys. Reacts slowly in water to form hydrochloric & pyruvic acids.]

No description available

Personal protection and Sanitation: Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Eyewash, Quick drench

No description available

Exposure Limits: NIOSH REL : TWA 1 ppm (6 mg/m 3 ) OSHA PEL ?: none

No description available

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

204-828-5 [EINECS/ELINCS]

a,a-Dichloropropionic Acid

Antigramigna

dalapon

Dowpon S

Hico DCPAS

Kyselina 2,2-dichlorpropionova [Czech]

Omnidel

Propinate

SYS 67 Omnidel

More...

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

Predicted Properties

LogP:	ACD/LogP: 0.89 XLogP: 0.80 ALOGPS: 1.18	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-2.59	ACD/LogD (pH 7.4):	-2.85
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	1
#H bond acceptors:	2	#H bond donors:	1
#Freely Rotating Bonds:	1	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.48	Molar Refractivity:	27.17 cm³
Molar Volume:	95.4 cm³	Polarizability:	10.77 10^-24cm³
Surface Tension:	43.5 dyne/cm	Density:	1.497 g/cm³
Flash Point:	76.1 °C	Enthalpy of Vaporization:	46.71 kJ/mol
Boiling Point:	187.5 °C at 760 mmHg	Vapour Pressure:	0.282 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.67  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -5 deg C
    BP  (exp database):  187.5 deg C
    VP  (exp database):  1.51E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7432
       log Kow used: 1.68 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.02e+005 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43445 mg/L
    Wat Sol (Exper. database match) =  502000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.696E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -5.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3455
   Biowin2 (Non-Linear Model)     :   0.0217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6894  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5382
   Biowin6 (MITI Non-Linear Model):   0.2097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5797
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  20.1 Pa (0.151 mm Hg)
  Log Koa (Koawin est  ): 7.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-007 
       Octanol/air (Koa) model:  3.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.38E-006 
       Mackay model           :  1.19E-005 
       Octanol/air (Koa) model:  0.000255 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5540 E-12 cm3/molecule-sec
      Half-Life =    19.307 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.65E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.738
      Log Koc:  0.437 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  9.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7762  hours   (323.4 days)
    Half-Life from Model Lake : 8.478E+004  hours   (3533 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.812           463          1000       
   Water     31              900          1000       
   Soil      68.1            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 1.11e+003 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.67  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -5 deg C
    BP  (exp database):  187.5 deg C
    VP  (exp database):  1.51E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7432
       log Kow used: 1.68 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.02e+005 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43445 mg/L
    Wat Sol (Exper. database match) =  502000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.696E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -5.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3455
   Biowin2 (Non-Linear Model)     :   0.0217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6894  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5382
   Biowin6 (MITI Non-Linear Model):   0.2097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5797
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  20.1 Pa (0.151 mm Hg)
  Log Koa (Koawin est  ): 7.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-007 
       Octanol/air (Koa) model:  3.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.38E-006 
       Mackay model           :  1.19E-005 
       Octanol/air (Koa) model:  0.000255 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5540 E-12 cm3/molecule-sec
      Half-Life =    19.307 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.65E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.738
      Log Koc:  0.437 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  9.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7762  hours   (323.4 days)
    Half-Life from Model Lake : 8.478E+004  hours   (3533 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.812           463          1000       
   Water     31              900          1000       
   Soil      68.1            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 1.11e+003 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 1, 0, 0, 0, 3, 0, 0, 0, 0, 3, 0, 0, 0, 0, 2, 1, 0, 0, 6, 0, 0

Category	Target	PDB Code	LASSO Score
Other Enzymes	ALR2, aldose reductase	1ah3	0.04
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.04
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Kinases	TK, thymidine kinase	1kim	0.03
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.01
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Serine Proteases	FXa, factor Xa	1f0r	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Serine Proteases	Thrombin	1ba8	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00