ChemSpider 2D Image | 2-Tetradecanyl [(2,6-diisopropylphenyl)carbamoyl]carbamate | C28H48N2O3

2-Tetradecanyl [(2,6-diisopropylphenyl)carbamoyl]carbamate

  • Molecular FormulaC28H48N2O3
  • Average mass460.692 Da
  • Monoisotopic mass460.366486 Da
  • ChemSpider ID8131529

More details:

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

[(2,6-Diisopropylphényl)carbamoyl]carbamate de 2-tétradécanyle [French] [ACD/IUPAC Name]
2-Tetradecanyl [(2,6-diisopropylphenyl)carbamoyl]carbamate [ACD/IUPAC Name]
2-Tetradecanyl-[(2,6-diisopropylphenyl)carbamoyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[[[2,6-bis(1-methylethyl)phenyl]amino]carbonyl]-, 1-methyltridecyl ester [ACD/Index Name]
tetradecan-2-yl {[2,6-di(propan-2-yl)phenyl]carbamoyl}carbamate
[[[2,6-Bis(1-methylethyl)phenyl]-amino]carbonyl]carbamicAcid, 1-methyl-tridecyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL309744/

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

Density: 1.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.508
Molar Refractivity: 139.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 10.31
ACD/LogD (pH 5.5): 9.86
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 5515577.50
ACD/LogD (pH 7.4): 9.83
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 5115522.00
Polar Surface Area: 67 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 466.4±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) =  10.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-012  (Modified Grain method)
    Subcooled liquid VP: 6.02E-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):  1.313e-006
       log Kow used: 10.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6071e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.214E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.52  (KowWin est)
  Log Kaw used:  -5.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7460
   Biowin2 (Non-Linear Model)     :   0.3693
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3297  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1579
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2881
 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):  8.03E-008 Pa (6.02E-010 mm Hg)
  Log Koa (Koawin est  ): 16.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.4 
       Octanol/air (Koa) model:  6.27E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.3899 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.360 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.892E+006
      Log Koc:  6.277 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.909E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.151  years  
  Kb Half-Life at pH 7:      11.508  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 10.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.965E+004  hours   (1652 days)
    Half-Life from Model Lake : 4.327E+005  hours   (1.803E+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       0.0353          2.72         1000       
   Water     1.86            900          1000       
   Soil      29.5            1.8e+003     1000       
   Sediment  68.6            8.1e+003     0          
     Persistence Time: 3.2e+003 hr

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