ChemSpider 2D Image | (~2~H_2_)Methan(~2~H)ol | CHD3O

(2H2)Methan(2H)ol

  • Molecular FormulaCHD3O
  • Average mass35.060 Da
  • Monoisotopic mass35.045044 Da
  • ChemSpider ID122454
  • Non-standard isotope - Non-standard isotope


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2H2)Methan(2H)ol [ACD/IUPAC Name]
(2H2)Methan(2H)ol [German] [ACD/IUPAC Name]
(2H2)Méthan(2H)ol [French] [ACD/IUPAC Name]
Methan-d2-ol-d [ACD/Index Name]
6853-31-2 [RN]
Hydroxymethyl-d3 radical

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 48.1±3.0 °C at 760 mmHg
Vapour Pressure: 265.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 35.2±0.0 kJ/mol
Flash Point: 11.1±0.0 °C
Index of Refraction: 1.311
Molar Refractivity: 8.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.72
ACD/LogD (pH 5.5): -0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.41
ACD/LogD (pH 7.4): -0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.41
Polar Surface Area: 20 Å2
Polarizability: 3.3±0.5 10-24cm3
Surface Tension: 18.9±3.0 dyne/cm
Molar Volume: 42.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.63
    Log Kow (Exper. database match) =  -0.77
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  39.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -101.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  119  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -97.6 deg C
    BP  (exp database):  64.7 deg C
    VP  (exp database):  1.27E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.77 (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) =  1e+006 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 :   4.27E-006  atm-m3/mole
   Group Method:   3.62E-006  atm-m3/mole
   Exper Database: 4.55E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.017E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.77  (exp database)
  Log Kaw used:  -3.730  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.960
      Log Koa (experimental database):  2.880

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8910
   Biowin2 (Non-Linear Model)     :   0.9752
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2883  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9310  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7784
   Biowin6 (MITI Non-Linear Model):   0.9324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8893
 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):  1.69E+004 Pa (127 mm Hg)
  Log Koa (Exp database): 2.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-010 
       Octanol/air (Koa) model:  1.86E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-009 
       Mackay model           :  1.42E-008 
       Octanol/air (Koa) model:  1.49E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6160 E-12 cm3/molecule-sec
      Half-Life =    17.364 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.03E-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: -0.77 (expkow database)

 Volatilization from Water:
    Henry LC:  4.55E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      73.41  hours   (3.059 days)
    Half-Life from Model Lake :      848.3  hours   (35.35 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.4            272          1000       
   Water     40.1            208          1000       
   Soil      49.5            416          1000       
   Sediment  0.0694          1.87e+003    0          
     Persistence Time: 259 hr




                    

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