ChemSpider 2D Image | 1,13-Tridecanediyl bis(phenylcarbamate) | C27H38N2O4

1,13-Tridecanediyl bis(phenylcarbamate)

  • Molecular FormulaC27H38N2O4
  • Average mass454.602 Da
  • Monoisotopic mass454.283173 Da
  • ChemSpider ID2368990

More details:

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

1,13-Tridecandiyl-bis(phenylcarbamat) [German] [ACD/IUPAC Name]
1,13-Tridecanediol, bis(phenylcarbamate) [ACD/Index Name]
1,13-Tridecanediyl bis(phenylcarbamate) [ACD/IUPAC Name]
Bis(phénylcarbamate) de 1,13-tridécanediyle [French] [ACD/IUPAC Name]
13-(phenylcarbamoyloxy)tridecyl N-phenylcarbamate
13-[(anilinocarbonyl)oxy]tridecyl phenylcarbamate
331956-08-2 [RN]
AC1MJN7B
AGN-PC-0KPFV5
MCULE-5114936081
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11669428 [DBID]
BAS 00671428 [DBID]
ZINC08425360 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 527.0±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 272.5±22.6 °C
    Index of Refraction: 1.563
    Molar Refractivity: 133.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 18
    #Rule of 5 Violations: 1
    ACD/LogP: 8.63
    ACD/LogD (pH 5.5): 7.33
    ACD/BCF (pH 5.5): 220105.48
    ACD/KOC (pH 5.5): 232182.48
    ACD/LogD (pH 7.4): 7.33
    ACD/BCF (pH 7.4): 220107.42
    ACD/KOC (pH 7.4): 232184.53
    Polar Surface Area: 77 Å2
    Polarizability: 52.9±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 410.8±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) =  8.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.34E-011  (Modified Grain method)
    Subcooled liquid VP: 6.88E-009 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):  6.768e-005
       log Kow used: 8.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2001e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.371E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.56  (KowWin est)
  Log Kaw used:  -7.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9464
   Biowin2 (Non-Linear Model)     :   0.8975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1451  (months      )
   Biowin4 (Primary Survey Model) :   3.5889  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0027
   Biowin6 (MITI Non-Linear Model):   0.0485
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6560
 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):  9.17E-007 Pa (6.88E-009 mm Hg)
  Log Koa (Koawin est  ): 16.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.27 
       Octanol/air (Koa) model:  7.1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.8881 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.147 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.692E+006
      Log Koc:  6.430 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.336E-005  L/mol-sec
  Kb Half-Life at pH 8:     658.358  years  
  Kb Half-Life at pH 7:    6583.576  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.167 (BCF = 14.7)
       log Kow used: 8.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.066E+006  hours   (1.694E+005 days)
    Half-Life from Model Lake : 4.436E+007  hours   (1.848E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0173          2.29         1000       
   Water     1.34            1.44e+003    1000       
   Soil      32.7            2.88e+003    1000       
   Sediment  66              1.3e+004     0          
     Persistence Time: 4.98e+003 hr

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