ChemSpider 2D Image | Methyl (dimethoxyphosphoryl)carbamate | C4H10NO5P

Methyl (dimethoxyphosphoryl)carbamate

  • Molecular FormulaC4H10NO5P
  • Average mass183.100 Da
  • Monoisotopic mass183.029663 Da
  • ChemSpider ID86596

More details:






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

(Diméthoxyphosphoryl)carbamate de méthyle [French] [ACD/IUPAC Name]
995-17-5 [RN]
Carbamic acid, N-(dimethoxyphosphinyl)-, methyl ester [ACD/Index Name]
Methyl (dimethoxyphosphoryl)carbamate [ACD/IUPAC Name]
Methyl N-(dimethoxyphosphinyl)carbamate
Methyl-(dimethoxyphosphoryl)carbamat [German] [ACD/IUPAC Name]
4-03-00-00040 [Beilstein]
Carbamic acid, (dimethoxyphosphinyl)-, methyl ester
Carbamic acid, phosphono-, trimethyl ester
K-20-35
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-31942 [DBID]
BRN 1780430 [DBID]
NSC 43002 [DBID]
NSC43002 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.419
Molar Refractivity: 36.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.97
ACD/LogD (pH 5.5): -0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.54
ACD/LogD (pH 7.4): -0.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.10
Polar Surface Area: 84 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 143.7±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) =  -0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0191  (Modified Grain method)
    Subcooled liquid VP: 0.0232 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.083e+005
       log Kow used: -0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6405e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.493E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.89  (KowWin est)
  Log Kaw used:  -9.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6604
   Biowin2 (Non-Linear Model)     :   0.6008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7945  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5836  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1686
   Biowin6 (MITI Non-Linear Model):   0.0629
 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):  3.09 Pa (0.0232 mm Hg)
  Log Koa (Koawin est  ): 8.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7E-007 
       Octanol/air (Koa) model:  4.28E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.5E-005 
       Mackay model           :  7.76E-005 
       Octanol/air (Koa) model:  0.00341 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9288 E-12 cm3/molecule-sec
      Half-Life =     1.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.375 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.63E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.11
      Log Koc:  1.624 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.713E+001  L/mol-sec
  Kb Half-Life at pH 8:       5.186  hours  
  Kb Half-Life at pH 7:       2.161  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.377E+007  hours   (1.824E+006 days)
    Half-Life from Model Lake : 4.775E+008  hours   (1.99E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000426        28.8         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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