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2,2-dichloroethanol

ChemSpider ID: 11226
Molecular Formula: C₂H₄Cl₂O
Average mass: 114.958603 Da
Monoisotopic mass: 113.963921 Da
Systematic name

2,2-Dichloroethanol
SMILES and InChIs

SMILES:

ClC(Cl)CO Copied

Std. InChI:

InChI=1S/C2H4Cl2O/c3-2(4)1-5/h2,5H,1H2 Copied

Std. InChIKey:

IDJOCJAIQSKSOP-UHFFFAOYSA-N Copied
Cite this record
CSID:11226, http://www.chemspider.com/Chemical-Structure.11226.html (accessed 01:16, May 25, 2013) Copied

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Data supplied by datasources and users.

Experimental Physico-chemical Properties
- Experimental Boiling Point:
  
  146 C (146 °C) Oxford University Chemical Safety Data
- Experimental LogP:
  
  0.491 (Synthon-Lab [SL099008])
- Experimental Flash Point:
  
  78 C (78 °C) Oxford University Chemical Safety Data
Miscellaneous
- Appearance:
  
  colourless to light yellow liquid Oxford University Chemical Safety Data
- Stability:
  
  Stable. Combustible. Incompatible with oxidizing agents. Oxford University Chemical Safety Data
- Safety:
  
  Safety glasses, adequate ventilation. Oxford University Chemical Safety Data

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	0.205	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.21	ACD/LogD (pH 7.4):	0.21
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	30.79	ACD/KOC (pH 7.4):	30.79
#H bond acceptors:	1	#H bond donors:	1
#Freely Rotating Bonds:	2	Polar Surface Area:	20.23 Å²
Index of Refraction:	1.46	Molar Refractivity:	22.507 cm³
Molar Volume:	82.201 cm³	Polarizability:	8.922 10^-24cm³
Surface Tension:	36.9910011291504 dyne/cm	Density:	1.399 g/cm³
Flash Point:	78.333 °C	Enthalpy of Vaporization:	44.62 kJ/mol
Boiling Point:	145.999 °C at 760 mmHg	Vapour Pressure:	1.86300003528595 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.29
    Log Kow (Exper. database match) =  0.37
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  151.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  146 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.636e+005
       log Kow used: 0.37 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8666e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-007  atm-m3/mole
   Group Method:   5.48E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.563E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.37  (exp database)
  Log Kaw used:  -4.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6288
   Biowin2 (Non-Linear Model)     :   0.2294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7587  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6101  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5322
   Biowin6 (MITI Non-Linear Model):   0.3236
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7997
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  203 Pa (1.52 mm Hg)
  Log Koa (Koawin est  ): 5.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E-008 
       Octanol/air (Koa) model:  3.17E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.35E-007 
       Mackay model           :  1.18E-006 
       Octanol/air (Koa) model:  2.54E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6614 E-12 cm3/molecule-sec
      Half-Life =     6.438 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    77.255 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.59E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.048
      Log Koc:  0.311 

 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: 0.37 (expkow database)

 Volatilization from Water:
    Henry LC:  5.48E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.146E+004  hours   (477.3 days)
    Half-Life from Model Lake : 1.251E+005  hours   (5211 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.09            155          1000       
   Water     39              360          1000       
   Soil      59.8            720          1000       
   Sediment  0.073           3.24e+003    0          
     Persistence Time: 533 hr

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Category	Target	PDB Code	LASSO Score
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.51
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.46
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.16
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.15
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.07
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.04
Kinases	TK, thymidine kinase	1kim	0.04
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.02
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.02
Kinases	HSP90, human heat shock protein 90	1uy6	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Kinases	EGFr, epidermal growth factor receptor	1m17	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Serine Proteases	Thrombin	1ba8	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00

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2,2-dichloroethanol

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2,2-dichloroethanol

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