ChemSpider 2D Image | trimethylarsane oxide | C3H9AsO

trimethylarsane oxide

  • Molecular FormulaC3H9AsO
  • Average mass136.025 Da
  • Monoisotopic mass135.986938 Da
  • ChemSpider ID94693

More details:






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

4964-14-1 [RN]
Arsorane, trimethyl-, oxide [ACD/Index Name]
Oxyde de triméthylarsine [French] [ACD/IUPAC Name]
trimethylarsane oxide
Trimethylarsine oxide [ACD/IUPAC Name]
Trimethylarsinoxid [German] [ACD/IUPAC Name]
(CH3)3As=O
(dimethylarsoryl)methane
Arsine oxide, trimethyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

c0754 [DBID]
CCRIS 8956 [DBID]
CHEBI:27131 [DBID]
  • Miscellaneous
    • Toxicity:

      Arsenic Compound; Organic Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D0318

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 170.7±23.0 °C at 760 mmHg
Vapour Pressure: 1.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.0±3.0 kJ/mol
Flash Point: 56.4±17.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.50
ACD/LogD (pH 5.5): -0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.49
ACD/LogD (pH 7.4): -0.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.49
Polar Surface Area: 17 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  97.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  42.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  906.4
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26244 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.392E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6828
   Biowin2 (Non-Linear Model)     :   0.7459
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8986  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6515  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3087
   Biowin6 (MITI Non-Linear Model):   0.2070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5974
 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):  5.4E+003 Pa (40.5 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.56E-010 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.01E-008 
       Mackay model           :  4.44E-008 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5712 E-12 cm3/molecule-sec
      Half-Life =    18.725 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.23E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.64
      Log Koc:  1.687 

 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 = 1.087 (BCF = 12.22)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  0.00839 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      1.272  hours
    Half-Life from Model Lake :      111.7  hours   (4.653 days)

 Removal In Wastewater Treatment:
    Total removal:              76.89  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.17  percent
    Total to Air:               75.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       44.7            450          1000       
   Water     40.8            360          1000       
   Soil      14.3            720          1000       
   Sediment  0.216           3.24e+003    0          
     Persistence Time: 154 hr




                    

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