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- Non-standard isotope

(1,1,2-²H₃)Ethanol

ChemSpider ID: 10413104
Molecular Formula: C₂H₃D₃O
Average mass: 49.086899 Da
Monoisotopic mass: 49.060696 Da
Systematic name

(1,1,2-²H₃)Ethanol
SMILES and InChIs

SMILES:

[2H]CC([2H])([2H])O Copied

Std. InChI:

InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3/i1D,2D2 Copied

Std. InChIKey:

LFQSCWFLJHTTHZ-APAIHEESSA-N Copied
Cite this record
CSID:10413104, http://www.chemspider.com/Chemical-Structure.10413104.html (accessed 04:42, May 24, 2013) Copied

ChemSpider Searches

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

ACD/LogP:	-0.18	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-0.18	ACD/LogD (pH 7.4):	-0.18
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	19.00	ACD/KOC (pH 7.4):	19.00
#H bond acceptors:	1	#H bond donors:	1
#Freely Rotating Bonds:	1	Polar Surface Area:	20.23 Å²
Index of Refraction:	1.354	Molar Refractivity:	12.85 cm³
Molar Volume:	59.055 cm³	Polarizability:	5.094 10^-24cm³
Surface Tension:	22.3859996795654 dyne/cm	Density:	0.831 g/cm³
Flash Point:	8.889 °C	Enthalpy of Vaporization:	38.56 kJ/mol
Boiling Point:	72.62 °C at 760 mmHg	Vapour Pressure:	82.8190002441406 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) =  -0.14
    Log Kow (Exper. database match) =  -0.31
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  65.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -87.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  60.9  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -114.1 deg C
    BP  (exp database):  78.2 deg C
    VP  (exp database):  5.93E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.921e+005
       log Kow used: -0.31 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5246e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-006  atm-m3/mole
   Group Method:   4.88E-006  atm-m3/mole
   Exper Database: 5.00E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.661E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.31  (exp database)
  Log Kaw used:  -3.689  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.379
      Log Koa (experimental database):  3.250

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8843
   Biowin2 (Non-Linear Model)     :   0.9699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2573  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9107  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7860
   Biowin6 (MITI Non-Linear Model):   0.9339
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9153
 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):  7.91E+003 Pa (59.3 mm Hg)
  Log Koa (Exp database): 3.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79E-010 
       Octanol/air (Koa) model:  4.37E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.37E-008 
       Mackay model           :  3.04E-008 
       Octanol/air (Koa) model:  3.49E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5763 E-12 cm3/molecule-sec
      Half-Life =     2.991 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.890 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.2E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.31 (expkow database)

 Volatilization from Water:
    Henry LC:  5E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      80.17  hours   (3.34 days)
    Half-Life from Model Lake :      931.5  hours   (38.81 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.49            78.5         1000       
   Water     41.3            208          1000       
   Soil      51.1            416          1000       
   Sediment  0.0718          1.87e+003    0          
     Persistence Time: 247 hr