ChemSpider 2D Image | Bis(2-hydroxyethyl) 1,2-ethanediylbiscarbamate | C8H16N2O6

Bis(2-hydroxyethyl) 1,2-ethanediylbiscarbamate

  • Molecular FormulaC8H16N2O6
  • Average mass236.222 Da
  • Monoisotopic mass236.100830 Da
  • ChemSpider ID74929

More details:

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

1,2-Éthanediylbiscarbamate de bis(2-hydroxyéthyle) [French] [ACD/IUPAC Name]
13027-05-9 [RN]
Bis(2-hydroxyethyl) 1,2-ethanediylbiscarbamate [ACD/IUPAC Name]
Bis(2-hydroxyethyl) ethane-1,2-diylbiscarbamate
Bis(2-hydroxyethyl)-1,2-ethandiylbiscarbamat [German] [ACD/IUPAC Name]
Carbamic acid, 1,2-ethanediylbis-, bis(2-hydroxyethyl) ester
Carbamic acid, N,N'-1,2-ethanediylbis-, bis(2-hydroxyethyl) ester [ACD/Index Name]
13113-88-7 [RN]
253678-59-0 [RN]
2-HYDROXYETHYL N-(2-{[(2-HYDROXYETHOXY)CARBONYL]AMINO}ETHYL)CARBAMATE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 493.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.5±6.0 kJ/mol
Flash Point: 251.9±27.3 °C
Index of Refraction: 1.499
Molar Refractivity: 52.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: -1.39
ACD/LogD (pH 5.5): -1.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.80
ACD/LogD (pH 7.4): -1.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.80
Polar Surface Area: 117 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 180.2±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) =  -1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-007  (Modified Grain method)
    Subcooled liquid VP: 1.17E-006 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):  6.65e+004
       log Kow used: -1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.08E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.215E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.97  (KowWin est)
  Log Kaw used:  -13.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1116
   Biowin2 (Non-Linear Model)     :   0.9803
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9037  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1531  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5412
   Biowin6 (MITI Non-Linear Model):   0.7557
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2576
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000156 Pa (1.17E-006 mm Hg)
  Log Koa (Koawin est  ): 11.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0192 
       Octanol/air (Koa) model:  0.127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.41 
       Mackay model           :  0.606 
       Octanol/air (Koa) model:  0.91 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.9827 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.057 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.508 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.962E-005  L/mol-sec
  Kb Half-Life at pH 8:    1119.340  years  
  Kb Half-Life at pH 7: 1.119E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.97 (estimated)

 Volatilization from Water:
    Henry LC:  5.08E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.771E+012  hours   (7.381E+010 days)
    Half-Life from Model Lake : 1.932E+013  hours   (8.052E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.08e-008       6.12         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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