ChemSpider 2D Image | 2-Methyl-2-propanyl (diethoxyphosphoryl)[(1S,5S)-5-isopropenyl-2-methyl-2-cyclohexen-1-yl]carbamate | C19H34NO5P

2-Methyl-2-propanyl (diethoxyphosphoryl)[(1S,5S)-5-isopropenyl-2-methyl-2-cyclohexen-1-yl]carbamate

  • Molecular FormulaC19H34NO5P
  • Average mass387.451 Da
  • Monoisotopic mass387.217468 Da
  • ChemSpider ID8221316

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(Diéthoxyphosphoryl)[(1S,5S)-5-isopropényl-2-méthyl-2-cyclohexén-1-yl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (diethoxyphosphoryl)[(1S,5S)-5-isopropenyl-2-methyl-2-cyclohexen-1-yl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(diethoxyphosphoryl)[(1S,5S)-5-isopropenyl-2-methyl-2-cyclohexen-1-yl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-(diethoxyphosphinyl)-N-[(1S,5S)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-yl]-, 1,1-dimethylethyl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 429.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 213.3±31.5 °C
Index of Refraction: 1.485
Molar Refractivity: 103.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1807.37
ACD/KOC (pH 5.5): 7464.35
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1807.37
ACD/KOC (pH 7.4): 7464.35
Polar Surface Area: 75 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 37.0±5.0 dyne/cm
Molar Volume: 359.6±5.0 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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.72E-007  (Modified Grain method)
    Subcooled liquid VP: 2.5E-006 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):  0.02182
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0819 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 :   8.47E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.570E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  -7.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3792
   Biowin2 (Non-Linear Model)     :   0.0145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1308  (months      )
   Biowin4 (Primary Survey Model) :   3.1353  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1883
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3849
 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):  0.000333 Pa (2.5E-006 mm Hg)
  Log Koa (Koawin est  ): 13.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.009 
       Octanol/air (Koa) model:  9.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.245 
       Mackay model           :  0.419 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.7958 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.332 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.897E+005
      Log Koc:  5.278 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.372E-014  L/mol-sec
  Kb Half-Life at pH 8: 4.089E+011  years  
  Kb Half-Life at pH 7: 4.089E+012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.011 (BCF = 1.025e+004)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.361E+006  hours   (5.669E+004 days)
    Half-Life from Model Lake : 1.484E+007  hours   (6.185E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.60  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.83  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       0.00183         0.417        1000       
   Water     2.33            1.44e+003    1000       
   Soil      43.9            2.88e+003    1000       
   Sediment  53.8            1.3e+004     0          
     Persistence Time: 4.76e+003 hr

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