ChemSpider 2D Image | 1-[Ethyl(nitroso)amino]ethyl acetate | C6H12N2O3

1-[Ethyl(nitroso)amino]ethyl acetate

  • Molecular FormulaC6H12N2O3
  • Average mass160.171 Da
  • Monoisotopic mass160.084793 Da
  • ChemSpider ID38986

More details:






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

1-[Ethyl(nitroso)amino]ethyl acetate [ACD/IUPAC Name]
1-[Ethyl(nitroso)amino]ethyl-acetat [German] [ACD/IUPAC Name]
Acétate de 1-[éthyl(nitroso)amino]éthyle [French] [ACD/IUPAC Name]
Ethanol, 1-(ethylnitrosoamino)-, acetate (ester) [ACD/Index Name]
1-(Ethylnitrosamino)ethyl acetate
1-Acetoxy-N-nitrosodiethylamine
58431-24-6 [RN]
Acetic acid, 1-(ethylnitrosamino)ethyl ester
Diethylamine, 1-acetoxy-N-nitroso-
N(A)-ACETOXYETHYL-N-ETHYLNITROSAMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2083820 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 259.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.7±3.0 kJ/mol
Flash Point: 110.7±22.6 °C
Index of Refraction: 1.468
Molar Refractivity: 39.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.34
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.02
ACD/KOC (pH 5.5): 35.36
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.02
ACD/KOC (pH 7.4): 35.36
Polar Surface Area: 59 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 35.0±7.0 dyne/cm
Molar Volume: 143.0±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) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0188  (Modified Grain method)
    Subcooled liquid VP: 0.0204 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):  1.034e+004
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.196e+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 :   1.72E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.832E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -5.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3210
   Biowin2 (Non-Linear Model)     :   0.8256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6003  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8641  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3748
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6294
 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):  2.72 Pa (0.0204 mm Hg)
  Log Koa (Koawin est  ): 6.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E-006 
       Octanol/air (Koa) model:  3.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.98E-005 
       Mackay model           :  8.82E-005 
       Octanol/air (Koa) model:  2.55E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.9301 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.384 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.4E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.91
      Log Koc:  1.785 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.082E-002  L/mol-sec
  Kb Half-Life at pH 8:      88.325  days   
  Kb Half-Life at pH 7:       2.418  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4309  hours   (179.6 days)
    Half-Life from Model Lake : 4.712E+004  hours   (1963 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.444           6.77         1000       
   Water     48.2            900          1000       
   Soil      51.3            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 645 hr




                    

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