ChemSpider 2D Image | Enpromate | C22H23NO2

Enpromate

  • Molecular FormulaC22H23NO2
  • Average mass333.423 Da
  • Monoisotopic mass333.172882 Da
  • ChemSpider ID23292

More details:

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

1,1-Diphenyl-2-propin-1-yl-cyclohexylcarbamat [German] [ACD/IUPAC Name]
1,1-Diphenyl-2-propyn-1-yl cyclohexylcarbamate [ACD/IUPAC Name]
1,1-Diphenylprop-2-yn-1-yl cyclohexylcarbamate
10087-89-5 [RN]
Carbamic acid, N-cyclohexyl-, 1,1-diphenyl-2-propyn-1-yl ester [ACD/Index Name]
Cyclohexylcarbamate de 1,1-diphényl-2-propyn-1-yle [French] [ACD/IUPAC Name]
Empromato [Spanish] [INN]
enpromate [French] [INN]
Enpromate [INN] [USAN]
Enpromatum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII-HBS2850E4H [DBID]
AIDS126485 [DBID]
AIDS-126485 [DBID]
BRN 2669373 [DBID]
CCRIS 1009 [DBID]
D04007 [DBID]
HBS2850E4H [DBID]
Lilly 59156 [DBID]
NSC 112682 [DBID]
NSC112682 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 476.9±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 242.2±28.4 °C
Index of Refraction: 1.595
Molar Refractivity: 99.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.31
ACD/LogD (pH 5.5): 5.45
ACD/BCF (pH 5.5): 8150.52
ACD/KOC (pH 5.5): 21939.01
ACD/LogD (pH 7.4): 5.45
ACD/BCF (pH 7.4): 8149.60
ACD/KOC (pH 7.4): 21936.51
Polar Surface Area: 38 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 291.4±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.93E-008  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  0.09757
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1155 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.217E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -8.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7406
   Biowin2 (Non-Linear Model)     :   0.7610
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2475  (months      )
   Biowin4 (Primary Survey Model) :   3.4166  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0624
   Biowin6 (MITI Non-Linear Model):   0.0175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5767
 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):  0.00018 Pa (1.35E-006 mm Hg)
  Log Koa (Koawin est  ): 13.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  14.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.376 
       Mackay model           :  0.571 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.3695 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.710 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.474 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.934E+005
      Log Koc:  5.286 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.406E-003  L/mol-sec
  Kb Half-Life at pH 8:      15.624  years  
  Kb Half-Life at pH 7:     156.240  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.720 (BCF = 5249)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.752E+006  hours   (1.98E+005 days)
    Half-Life from Model Lake : 5.184E+007  hours   (2.16E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       0.00111         5.42         1000       
   Water     3.16            1.44e+003    1000       
   Soil      55.1            2.88e+003    1000       
   Sediment  41.8            1.3e+004     0          
     Persistence Time: 4.73e+003 hr

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