InChI=1/C3H5Cl3/c1-3(5,6)2-4/h2H2,1H3

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Search term: DAIIXVPKQATIMF
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Inherent Properties, Identifiers and References

ChemSpider ID:	17478
Empirical Formula:	C₃H₅Cl₃
Molecular Weight:	147.4308
Nominal Mass:	146 Da
Average Mass:	147.4308 Da
Monoisotopic Mass:	145.945683 Da

Systematic Name:

1,2,2-trichloropropane

SMILES:

ClCC(Cl)(Cl)C

InChI:

InChI=1/C3H5Cl3/c1-3(5,6)2-4/h2H2,1H3

InChIKey:

DAIIXVPKQATIMF-UHFFFAOYAR

Associated Data Sources and Commercial Suppliers

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Names and Synonyms

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

221-645-6 [EINECS/ELINCS]

3175-23-3 [RN]

1,2,2-Trichloropropane

4-01-00-00199 (Beilstein Handbook Reference) [Beilstein]

Propane, 1,2,2-trichloro-

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: 2.03 XLogP: 2.60 ALOGPS: 2.57	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.03	ACD/LogD (pH 7.4):	2.03
ACD/BCF (pH 5.5):	20.45	ACD/BCF (pH 7.4):	20.45
ACD/KOC (pH 5.5):	301.84	ACD/KOC (pH 7.4):	301.84
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	0 Å²
Index of Refraction:	1.455	Molar Refractivity:	30.46 cm³
Molar Volume:	112.2 cm³	Polarizability:	12.07 10^-24cm³
Surface Tension:	29.6 dyne/cm	Density:	1.313 g/cm³
Flash Point:	44.1 °C	Enthalpy of Vaporization:	34.8 kJ/mol
Boiling Point:	125.1 °C at 760 mmHg	Vapour Pressure:	15 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  116.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -51.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  13.1  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  124 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  152.7
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  442.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.664E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -0.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1593
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1417  (months      )
   Biowin4 (Primary Survey Model) :   3.1798  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3942
   Biowin6 (MITI Non-Linear Model):   0.0573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4043
 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):  1.63E+003 Pa (12.2 mm Hg)
  Log Koa (Koawin est  ): 3.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-009 
       Octanol/air (Koa) model:  1.57E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-008 
       Mackay model           :  1.48E-007 
       Octanol/air (Koa) model:  1.25E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1227 E-12 cm3/molecule-sec
      Half-Life =    87.151 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.07E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.63
      Log Koc:  1.985 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.667E-005  L/mol-sec
  Kb Half-Life at pH 8:     598.869  years  
  Kb Half-Life at pH 7:    5988.687  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.741 (BCF = 55.1)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.00567 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.364  hours
    Half-Life from Model Lake :      116.7  hours   (4.862 days)

 Removal In Wastewater Treatment:
    Total removal:              70.29  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     4.73  percent
    Total to Air:               65.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       22.5            2.09e+003    1000       
   Water     24.5            1.44e+003    1000       
   Soil      52              2.88e+003    1000       
   Sediment  0.926           1.3e+004     0          
     Persistence Time: 355 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  116.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -51.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  13.1  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  124 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  152.7
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  442.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.664E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -0.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1593
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1417  (months      )
   Biowin4 (Primary Survey Model) :   3.1798  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3942
   Biowin6 (MITI Non-Linear Model):   0.0573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4043
 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):  1.63E+003 Pa (12.2 mm Hg)
  Log Koa (Koawin est  ): 3.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-009 
       Octanol/air (Koa) model:  1.57E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-008 
       Mackay model           :  1.48E-007 
       Octanol/air (Koa) model:  1.25E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1227 E-12 cm3/molecule-sec
      Half-Life =    87.151 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.07E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.63
      Log Koc:  1.985 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.667E-005  L/mol-sec
  Kb Half-Life at pH 8:     598.869  years  
  Kb Half-Life at pH 7:    5988.687  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.741 (BCF = 55.1)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.00567 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.364  hours
    Half-Life from Model Lake :      116.7  hours   (4.862 days)

 Removal In Wastewater Treatment:
    Total removal:              70.29  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     4.73  percent
    Total to Air:               65.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       22.5            2.09e+003    1000       
   Water     24.5            1.44e+003    1000       
   Soil      52              2.88e+003    1000       
   Sediment  0.926           1.3e+004     0          
     Persistence Time: 355 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5, 0, 0, 0, 0, 0, 0, 0, 0, 9, 0, 0

Category	Target	PDB Code	LASSO Score
Metalloenzymes	ACE, angiotensin-converting enzyme;	1o86	0.00
Other Enzymes	AChE, acetylcholinesterase;	1eve	0.00
Metalloenzymes	ADA, adenosine deaminase;	1stw	0.00
Other Enzymes	ALR2, aldose reductase;	1ah3	0.00
Other Enzymes	AmpC, AmpC beta-lactamase;	1xgj	0.00
Nuclear Hormone Receptors	AR, androgen receptor;	1xq2	0.98
Kinases	CDK2, cyclindependent kinase 2;	1ckp	0.00
Metalloenzymes	COMT, catechol O-methyltransferase;	1h1d	0.00
Other Enzymes	COX-1, cyclooxygenase-1;	1p4g	0.01
Other Enzymes	cyclooxygenase-2	1cx2	0.36
Folate Enzymes	DHFR, dihydrofolate reductase;	3dfr	0.00
Kinases	EGFr, epidermal growth factor receptor;	1m17	0.43
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.51
Kinases	FGFr1, fibroblast growth factor receptor kinase;	1agw	0.04
Serine Proteases	FXa, factor Xa;	1f0r	0.03
Folate Enzymes	GART, glycinamide ribonucleotide transformylase;	1c2t	0.00
Other Enzymes	GPB, glycogen phosphorylase â;	1a8i	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor;	1m2z	0.82
Other Enzymes	HIVPR, HIV protease;	1hpx	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase;	1rt1	0.03
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase;	1hw8	0.02
Kinases	HSP90, human heat shock protein 90;	1uy6	0.02
Other Enzymes	InhA, enoyl ACP reductase;	1p44	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor;	2aa2	0.20
Other Enzymes	NA, neuraminidase;	1a4g	0.00
Kinases	P38 MAP, P38 mitogen activated protein;	1kv2	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase;	1efy	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase;		0.00
Other Enzymes	PNP, purine nucleoside phosphorylase;	1b8o	0.01
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor ç;	1fm9	0.03
Nuclear Hormone Receptors	PR, progesterone receptor;	1sr7	0.73
Nuclear Hormone Receptors	RXRa, retinoic X receptor R;	1mvc	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase;	1a7a	0.02
Kinases	SRC, tyrosine kinase SRC;	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Kinases	TK, thymidine kinase;	1kim	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor;	1vr2	0.02