ChemSpider 2D Image | 3-(8-Pentadecen-1-yl)phenyl 1-naphthylcarbamate | C32H41NO2

3-(8-Pentadecen-1-yl)phenyl 1-naphthylcarbamate

  • Molecular FormulaC32H41NO2
  • Average mass471.673 Da
  • Monoisotopic mass471.313721 Da
  • ChemSpider ID4374456

More details:






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

1-Naphtylcarbamate de 3-(8-pentadécén-1-yl)phényle [French] [ACD/IUPAC Name]
3-(8-Pentadecen-1-yl)phenyl 1-naphthylcarbamate [ACD/IUPAC Name]
3-(8-Pentadecen-1-yl)phenyl-1-naphthylcarbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-1-naphthalenyl-, 3-(8-pentadecen-1-yl)phenyl ester [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 602.5±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 318.1±29.6 °C
Index of Refraction: 1.581
Molar Refractivity: 149.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 11.91
ACD/LogD (pH 5.5): 10.61
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.61
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 38 Å2
Polarizability: 59.4±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 449.5±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) =  11.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.66E-013  (Modified Grain method)
    Subcooled liquid VP: 2.65E-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):  2.194e-007
       log Kow used: 11.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7169e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.733E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.35  (KowWin est)
  Log Kaw used:  -5.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7656
   Biowin2 (Non-Linear Model)     :   0.4356
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3336  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1435
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5939
 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):  3.53E-008 Pa (2.65E-010 mm Hg)
  Log Koa (Koawin est  ): 17.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  84.9 
       Octanol/air (Koa) model:  3.33E+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 = 277.4638 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 285.0638 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   27.755 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.015 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   126.941 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    82.512 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: 11.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.148E+004  hours   (1312 days)
    Half-Life from Model Lake : 3.436E+005  hours   (1.432E+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       0.00956         0.644        1000       
   Water     1.89            900          1000       
   Soil      28.4            1.8e+003     1000       
   Sediment  69.7            8.1e+003     0          
     Persistence Time: 3.12e+003 hr




                    

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