ChemSpider 2D Image | 3-(8,11-Pentadecadien-1-yl)phenyl 1-naphthylcarbamate | C32H39NO2

3-(8,11-Pentadecadien-1-yl)phenyl 1-naphthylcarbamate

  • Molecular FormulaC32H39NO2
  • Average mass469.658 Da
  • Monoisotopic mass469.298065 Da
  • ChemSpider ID3246103

More details:

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

1-Naphtylcarbamate de 3-(8,11-pentadécadién-1-yl)phényle [French] [ACD/IUPAC Name]
3-(8,11-Pentadecadien-1-yl)phenyl 1-naphthylcarbamate [ACD/IUPAC Name]
3-(8,11-Pentadecadien-1-yl)phenyl-1-naphthylcarbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-1-naphthalenyl-, 3-(8,11-pentadecadien-1-yl)phenyl 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: 602.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 318.4±31.5 °C
Index of Refraction: 1.592
Molar Refractivity: 149.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 11.39
ACD/LogD (pH 5.5): 10.14
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 7830969.00
ACD/LogD (pH 7.4): 10.14
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 7830960.50
Polar Surface Area: 38 Å2
Polarizability: 59.4±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 443.2±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) =  11.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.45E-013  (Modified Grain method)
    Subcooled liquid VP: 2.14E-010 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):  3.448e-007
       log Kow used: 11.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6967e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.335E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.14  (KowWin est)
  Log Kaw used:  -5.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7666
   Biowin2 (Non-Linear Model)     :   0.4426
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3380  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5643  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2240
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7929
 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):  2.85E-008 Pa (2.14E-010 mm Hg)
  Log Koa (Koawin est  ): 16.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  105 
       Octanol/air (Koa) model:  2.33E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 330.5587 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 345.7587 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   23.297 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   22.273 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    63.471 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    41.256 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.276E+007
      Log Koc:  7.798 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.266E+001  L/mol-sec
  Kb Half-Life at pH 8:       2.650  hours  
  Kb Half-Life at pH 7:       1.104  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 11.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.574E+004  hours   (1489 days)
    Half-Life from Model Lake : 3.901E+005  hours   (1.626E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00674         0.448        1000       
   Water     1.9             900          1000       
   Soil      28.3            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

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