ChemSpider 2D Image | (Nitrosoimino)di-2,1-ethanediyl diacetate | C8H14N2O5

(Nitrosoimino)di-2,1-ethanediyl diacetate

  • Molecular FormulaC8H14N2O5
  • Average mass218.207 Da
  • Monoisotopic mass218.090271 Da
  • ChemSpider ID24045

More details:

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

(Nitrosoimino)di-2,1-ethandiyl-diacetat [German] [ACD/IUPAC Name]
(Nitrosoimino)di-2,1-ethanediyl diacetate [ACD/IUPAC Name]
(nitrosoimino)diethane-2,1-diyl diacetate
Diacétate de (nitrosoimino)di-2,1-éthanediyle [French] [ACD/IUPAC Name]
Ethanol, 2,2'-(nitrosoimino)bis-, diacetate (ester) [ACD/Index Name]
13256-19-4 [RN]
2,2'-(Nitrosoimino)bisethanol diacetate (ester)
2-[[2-(acetyloxy)ethyl](nitroso)amino]ethyl acetate
Acetic acid, ester with N-nitroso-2,2'-iminodiethanol
Bis-(acetoxyaethyl)nitrosamin [German]
More...

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

BRN 2373587 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 352.5±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 167.0±23.7 °C
Index of Refraction: 1.483
Molar Refractivity: 51.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: -0.10
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.12
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.12
Polar Surface Area: 85 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 41.7±7.0 dyne/cm
Molar Volume: 180.0±7.0 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) =  0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00151  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.857e+004
       log Kow used: 0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8404e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-011  atm-m3/mole
   Group Method:   2.39E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.335E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.32  (KowWin est)
  Log Kaw used:  -9.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4675
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6122  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0093  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7444
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1246
 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):  0.201 Pa (0.00151 mm Hg)
  Log Koa (Koawin est  ): 9.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-005 
       Octanol/air (Koa) model:  0.00061 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000538 
       Mackay model           :  0.00119 
       Octanol/air (Koa) model:  0.0465 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.1286 E-12 cm3/molecule-sec
      Half-Life =     0.426 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.108 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000864 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.36
      Log Koc:  1.510 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.203E-001  L/mol-sec
  Kb Half-Life at pH 8:      25.047  days   
  Kb Half-Life at pH 7:     250.468  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.619E+009  hours   (1.508E+008 days)
    Half-Life from Model Lake : 3.948E+010  hours   (1.645E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.29e-006       10.2         1000       
   Water     45.1            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 991 hr

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