ChemSpider 2D Image | 1,1-Bis[(~2~H_3_)methyloxy](2-~2~H_1_)ethane | C4H3D7O2

1,1-Bis[(2H3)methyloxy](2-2H1)ethane

  • Molecular FormulaC4H3D7O2
  • Average mass97.164 Da
  • Monoisotopic mass97.112015 Da
  • ChemSpider ID9346010
  • Non-standard isotope - Non-standard isotope


More details:






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

1,1-Bis[(2H3)methyloxy](2-2H1)ethan [German] [ACD/IUPAC Name]
1,1-Bis[(2H3)methyloxy](2-2H1)ethane [ACD/IUPAC Name]
1,1-Bis[(2H3)méthyloxy](2-2H1)éthane [French] [ACD/IUPAC Name]
Ethane-d, 2,2-bis(methyl-d3-oxy)- [ACD/Index Name]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 63.0±8.0 °C at 760 mmHg
Vapour Pressure: 187.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.3±3.0 kJ/mol
Flash Point: -17.2±0.0 °C
Index of Refraction: 1.365
Molar Refractivity: 24.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.08
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.30
ACD/KOC (pH 5.5): 42.04
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.30
ACD/KOC (pH 7.4): 42.04
Polar Surface Area: 18 Å2
Polarizability: 9.5±0.5 10-24cm3
Surface Tension: 20.1±3.0 dyne/cm
Molar Volume: 107.7±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) =  0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  58.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -94.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  177  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -113.2 deg C
    BP  (exp database):  64.5 deg C
    VP  (exp database):  1.71E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.027e+004
       log Kow used: 0.22 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1989)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.276e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  MERCK INDEX (1989)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.71E-005  atm-m3/mole
   Group Method:   5.48E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.615E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.22  (KowWin est)
  Log Kaw used:  -2.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0099
   Biowin2 (Non-Linear Model)     :   0.0059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9827  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3975
   Biowin6 (MITI Non-Linear Model):   0.4178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0830
 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):  2.28E+004 Pa (171 mm Hg)
  Log Koa (Koawin est  ): 2.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-010 
       Octanol/air (Koa) model:  1.49E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.75E-009 
       Mackay model           :  1.05E-008 
       Octanol/air (Koa) model:  1.19E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9269 E-12 cm3/molecule-sec
      Half-Life =     1.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.378 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.64E-009 (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: 0.22 (estimated)

 Volatilization from Water:
    Henry LC:  6.71E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.252  hours
    Half-Life from Model Lake :      180.5  hours   (7.522 days)

 Removal In Wastewater Treatment:
    Total removal:               5.22  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.71  percent
    Total to Air:                3.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.82            28.9         1000       
   Water     48              360          1000       
   Soil      46.1            720          1000       
   Sediment  0.0891          3.24e+003    0          
     Persistence Time: 261 hr




                    

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