ChemSpider 2D Image | Oxydi-2,1-ethanediyl dicarbamate | C6H12N2O5

Oxydi-2,1-ethanediyl dicarbamate

  • Molecular FormulaC6H12N2O5
  • Average mass192.170 Da
  • Monoisotopic mass192.074615 Da
  • ChemSpider ID20875

More details:

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

5952-26-1 [RN]
Dicarbamate d'oxydi-2,1-éthanediyle [French] [ACD/IUPAC Name]
Ethanol, 2,2'-oxybis-, dicarbamate [ACD/Index Name]
Oxydi-2,1-ethandiyldicarbamat [German] [ACD/IUPAC Name]
Oxydi-2,1-ethanediyl dicarbamate [ACD/IUPAC Name]
Oxydiethane-2,1-diyl dicarbamate
(2-[2-(CARBAMOYLOXY)ETHOXY]ETHYL) CARBAMATE
2,2'-Oxydiethanol dicarbamate
2-[2-(CARBAMOYLOXY)ETHOXY]ETHYL CARBAMATE
3-03-00-00063 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-14878 [DBID]
AIDS018462 [DBID]
AIDS-018462 [DBID]
BRN 1785637 [DBID]
NSC 26156 [DBID]
NSC 46439 [DBID]
NSC26156 [DBID]
NSC46439 [DBID]
RCRA waste no. U395 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 452.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 279.6±20.9 °C
Index of Refraction: 1.481
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -1.26
ACD/LogD (pH 5.5): -0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.69
ACD/LogD (pH 7.4): -0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.69
Polar Surface Area: 114 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 148.3±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) =  -1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00878  (Modified Grain method)
    Subcooled liquid VP: 0.0108 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):  5.861e+004
       log Kow used: -1.64 (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 :   6.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.788E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.64  (KowWin est)
  Log Kaw used:  -10.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4678
   Biowin2 (Non-Linear Model)     :   0.2440
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6724  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9480  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2526
   Biowin6 (MITI Non-Linear Model):   0.3604
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6828
 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):  1.44 Pa (0.0108 mm Hg)
  Log Koa (Koawin est  ): 8.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-006 
       Octanol/air (Koa) model:  0.000198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.52E-005 
       Mackay model           :  0.000167 
       Octanol/air (Koa) model:  0.0156 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.4443 E-12 cm3/molecule-sec
      Half-Life =     0.351 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.216 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000121 (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 :  1.080E-002  L/mol-sec
  Kb Half-Life at pH 8:       2.033  years  
  Kb Half-Life at pH 7:      20.331  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.168E+009  hours   (4.866E+007 days)
    Half-Life from Model Lake : 1.274E+010  hours   (5.308E+008 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       9.75e-006       8.43         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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