ChemSpider 2D Image | Bis(2-methyl-2-propanyl) 4-cyclohexene-1,2-diylbiscarbamate | C16H28N2O4

Bis(2-methyl-2-propanyl) 4-cyclohexene-1,2-diylbiscarbamate

  • Molecular FormulaC16H28N2O4
  • Average mass312.405 Da
  • Monoisotopic mass312.204895 Da
  • ChemSpider ID340771

More details:

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

4-Cyclohexène-1,2-diylbiscarbamate de bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl) 4-cyclohexene-1,2-diylbiscarbamate [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl)-4-cyclohexen-1,2-diylbiscarbamat [German] [ACD/IUPAC Name]
Carbamic acid, 4-cyclohexene-1,2-diylbis-, bis(1,1-dimethylethyl) ester
Carbamic acid, N,N'-4-cyclohexene-1,2-diylbis-, bis(1,1-dimethylethyl) ester [ACD/Index Name]
908076-39-1 [RN]
MFCD24537921

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

AIDS146738 [DBID]
AIDS-146738 [DBID]
NCI60_026441 [DBID]
NSC674596 [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: 434.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 216.4±28.7 °C
Index of Refraction: 1.497
Molar Refractivity: 85.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 119.42
ACD/KOC (pH 5.5): 1067.54
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 119.42
ACD/KOC (pH 7.4): 1067.49
Polar Surface Area: 77 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 38.8±5.0 dyne/cm
Molar Volume: 290.5±5.0 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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000155 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):  6.088
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  210.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.322E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -7.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3900
   Biowin2 (Non-Linear Model)     :   0.0544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9911  (months      )
   Biowin4 (Primary Survey Model) :   3.4774  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0898
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6180
 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):  0.0207 Pa (0.000155 mm Hg)
  Log Koa (Koawin est  ): 11.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000145 
       Octanol/air (Koa) model:  0.0255 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00522 
       Mackay model           :  0.0115 
       Octanol/air (Koa) model:  0.671 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.1267 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.176 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00835 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4185
      Log Koc:  3.622 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.122E-006  L/mol-sec
  Kb Half-Life at pH 8: 1.035E+004  years  
  Kb Half-Life at pH 7: 1.035E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.214 (BCF = 163.7)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.288E+005  hours   (3.037E+004 days)
    Half-Life from Model Lake :  7.95E+006  hours   (3.313E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.00532         0.868        1000       
   Water     9.86            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  1.72            1.3e+004     0          
     Persistence Time: 2.48e+003 hr

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