ChemSpider 2D Image | Bis(2-isopropyl-5-methylphenyl) 1,4-butanediylbiscarbamate | C26H36N2O4

Bis(2-isopropyl-5-methylphenyl) 1,4-butanediylbiscarbamate

  • Molecular FormulaC26H36N2O4
  • Average mass440.575 Da
  • Monoisotopic mass440.267517 Da
  • ChemSpider ID4095562

More details:






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

1,4-Butanediylbiscarbamate de bis(2-isopropyl-5-méthylphényle) [French] [ACD/IUPAC Name]
Bis(2-isopropyl-5-methylphenyl) 1,4-butanediylbiscarbamate [ACD/IUPAC Name]
Bis(2-isopropyl-5-methylphenyl) butane-1,4-diylbiscarbamate
Bis(2-isopropyl-5-methylphenyl)-1,4-butandiylbiscarbamat [German] [ACD/IUPAC Name]
Carbamic acid, N,N'-1,4-butanediylbis-, bis[5-methyl-2-(1-methylethyl)phenyl] ester [ACD/Index Name]
[5-methyl-2-(methylethyl)phenoxy]-N-(4-{[5-methyl-2-(methylethyl)phenoxy]carbonylamino}butyl)carboxamide
bis[5-methyl-2-(propan-2-yl)phenyl] butane-1,4-diylbiscarbamate

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

A0213/0009547 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 552.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 287.9±30.1 °C
Index of Refraction: 1.537
Molar Refractivity: 127.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.54
ACD/LogD (pH 5.5): 5.89
ACD/BCF (pH 5.5): 17695.63
ACD/KOC (pH 5.5): 38212.82
ACD/LogD (pH 7.4): 5.89
ACD/BCF (pH 7.4): 17695.03
ACD/KOC (pH 7.4): 38211.52
Polar Surface Area: 77 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 408.9±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) =  6.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-010  (Modified Grain method)
    Subcooled liquid VP: 3.07E-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):  0.005046
       log Kow used: 6.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0041233 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.181E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.47  (KowWin est)
  Log Kaw used:  -8.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9156
   Biowin2 (Non-Linear Model)     :   0.7464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8327  (months      )
   Biowin4 (Primary Survey Model) :   3.3252  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3735
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8571
 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):  4.09E-006 Pa (3.07E-008 mm Hg)
  Log Koa (Koawin est  ): 14.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.733 
       Octanol/air (Koa) model:  74.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.9144 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.991 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.739E+006
      Log Koc:  6.438 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.348E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.264  days   
  Kb Half-Life at pH 7:      12.637  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.286 (BCF = 1.931e+004)
       log Kow used: 6.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.142E+006  hours   (2.143E+005 days)
    Half-Life from Model Lake : 5.609E+007  hours   (2.337E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.39  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.62  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       0.0149          5.98         1000       
   Water     1.71            1.44e+003    1000       
   Soil      42.1            2.88e+003    1000       
   Sediment  56.2            1.3e+004     0          
     Persistence Time: 5.35e+003 hr




                    

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