ChemSpider 2D Image | cyclohexyl biphenyl-3-ylcarbamate | C19H21NO2

cyclohexyl biphenyl-3-ylcarbamate

  • Molecular FormulaC19H21NO2
  • Average mass295.375 Da
  • Monoisotopic mass295.157227 Da
  • ChemSpider ID9154538

More details:






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

cyclohexyl biphenyl-3-ylcarbamate
3-Biphénylylcarbamate de cyclohexyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[1,1'-biphenyl]-3-yl-, cyclohexyl ester [ACD/Index Name]
Cyclohexyl 3-biphenylylcarbamate [ACD/IUPAC Name]
Cyclohexyl-3-biphenylylcarbamat [German] [ACD/IUPAC Name]
URB602 [Wiki]
[1,1'-biphenyl]-3-yl-carbamic acid, cyclohexyl ester
565460-15-3 [RN]
Biphenyl-3-yl-carbamic acid cyclohexyl ester
Cyclohexyl [1,1'-biphenyl]-3-ylcarbamate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 416.6±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 205.8±22.9 °C
Index of Refraction: 1.595
Molar Refractivity: 87.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 5.13
ACD/BCF (pH 5.5): 4680.17
ACD/KOC (pH 5.5): 14749.10
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 4680.18
ACD/KOC (pH 7.4): 14749.13
Polar Surface Area: 38 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 257.0±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-007  (Modified Grain method)
    Subcooled liquid VP: 2.86E-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):  0.1498
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12254 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.632E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -6.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8146
   Biowin2 (Non-Linear Model)     :   0.8352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5217  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6201  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0251
   Biowin6 (MITI Non-Linear Model):   0.0308
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3652
 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):  0.000381 Pa (2.86E-006 mm Hg)
  Log Koa (Koawin est  ): 12.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00787 
       Octanol/air (Koa) model:  1.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.221 
       Mackay model           :  0.386 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.6479 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.301 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.304 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.709E+004
      Log Koc:  4.569 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.074E-005  L/mol-sec
  Kb Half-Life at pH 8:    2044.523  years  
  Kb Half-Life at pH 7: 2.045E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.755 (BCF = 5683)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.299E+005  hours   (1.375E+004 days)
    Half-Life from Model Lake : 3.599E+006  hours   (1.5E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.25  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       0.0133          2.6          1000       
   Water     4.33            900          1000       
   Soil      49.3            1.8e+003     1000       
   Sediment  46.3            8.1e+003     0          
     Persistence Time: 2.84e+003 hr




                    

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