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ChemSpider 2D Image | 1,10-Decanediyl bis[(2-methylphenyl)carbamate] | C26H36N2O4

1,10-Decanediyl bis[(2-methylphenyl)carbamate]

  • Molecular FormulaC26H36N2O4
  • Average mass440.575 Da
  • Monoisotopic mass440.267517 Da
  • ChemSpider ID2379597

More details:

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

1,10-Decandiyl-bis[(2-methylphenyl)carbamat] [German] [ACD/IUPAC Name]
1,10-Decanediyl bis[(2-methylphenyl)carbamate] [ACD/IUPAC Name]
Bis[(2-méthylphényl)carbamate] de 1,10-décanediyle [French] [ACD/IUPAC Name]
Carbamic acid, N-(2-methylphenyl)-, 1,10-decanediyl ester [ACD/Index Name]
10-[(2-METHYLPHENYL)CARBAMOYLOXY]DECYL N-(2-METHYLPHENYL)CARBAMATE
10-{[(2-METHYLPHENYL)CARBAMOYL]OXY}DECYL N-(2-METHYLPHENYL)CARBAMATE

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

BAS 01123431 [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: 509.0±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 261.6±28.2 °C
Index of Refraction: 1.570
Molar Refractivity: 129.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.95
ACD/LogD (pH 5.5): 6.82
ACD/BCF (pH 5.5): 90232.95
ACD/KOC (pH 5.5): 122637.56
ACD/LogD (pH 7.4): 6.82
ACD/BCF (pH 7.4): 90237.31
ACD/KOC (pH 7.4): 122643.49
Polar Surface Area: 77 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 393.8±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) =  8.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-010  (Modified Grain method)
    Subcooled liquid VP: 1.36E-008 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):  0.0001747
       log Kow used: 8.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.226e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.442E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.19  (KowWin est)
  Log Kaw used:  -8.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8062
   Biowin2 (Non-Linear Model)     :   0.4813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9824  (months      )
   Biowin4 (Primary Survey Model) :   3.4623  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0427
   Biowin6 (MITI Non-Linear Model):   0.0297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4110
 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):  1.81E-006 Pa (1.36E-008 mm Hg)
  Log Koa (Koawin est  ): 16.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65 
       Octanol/air (Koa) model:  5.81E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.1902 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.009 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.173E+006
      Log Koc:  6.069 

 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 = 1.686 (BCF = 48.56)
       log Kow used: 8.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.681E+006  hours   (3.2E+005 days)
    Half-Life from Model Lake : 8.379E+007  hours   (3.491E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0115          2.02         1000       
   Water     1.3             1.44e+003    1000       
   Soil      35              2.88e+003    1000       
   Sediment  63.6            1.3e+004     0          
     Persistence Time: 5.24e+003 hr

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