ChemSpider 2D Image | 1,4-Phenylene bis(diethylcarbamate) | C16H24N2O4

1,4-Phenylene bis(diethylcarbamate)

  • Molecular FormulaC16H24N2O4
  • Average mass308.373 Da
  • Monoisotopic mass308.173615 Da
  • ChemSpider ID2993322

More details:

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

1,4-Phenylen-bis(diethylcarbamat) [German] [ACD/IUPAC Name]
1,4-Phenylene bis(diethylcarbamate) [ACD/IUPAC Name]
Bis(diéthylcarbamate) de 1,4-phénylène [French] [ACD/IUPAC Name]
Carbamic acid, N,N-diethyl-, 1,4-phenylene ester [ACD/Index Name]
[4-(N,N-diethylcarbamoyloxy)phenoxy]-N,N-diethylcarboxamide
4-{[(diethylamino)carbonyl]oxy}phenyl diethylcarbamate
97567-55-0 [RN]

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

ZINC04294171 [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: 407.6±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 200.3±27.6 °C
Index of Refraction: 1.517
Molar Refractivity: 84.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 106.05
ACD/KOC (pH 5.5): 980.54
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.05
ACD/KOC (pH 7.4): 980.54
Polar Surface Area: 59 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 278.2±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-005  (Modified Grain method)
    Subcooled liquid VP: 7.36E-005 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):  6.05
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.531 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.046E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -6.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7598
   Biowin2 (Non-Linear Model)     :   0.6567
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4243  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7901  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0601
   Biowin6 (MITI Non-Linear Model):   0.0369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2400
 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):  0.00981 Pa (7.36E-005 mm Hg)
  Log Koa (Koawin est  ): 10.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000306 
       Octanol/air (Koa) model:  0.00873 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0109 
       Mackay model           :  0.0239 
       Octanol/air (Koa) model:  0.411 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.5662 E-12 cm3/molecule-sec
      Half-Life =     0.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5412
      Log Koc:  3.733 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.925E-005  L/mol-sec
  Kb Half-Life at pH 8:    1140.939  years  
  Kb Half-Life at pH 7: 1.141E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.238 (BCF = 172.9)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.265E+005  hours   (9436 days)
    Half-Life from Model Lake : 2.471E+006  hours   (1.029E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       0.0298          7.22         1000       
   Water     11.8            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  1.83            8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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