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ChemSpider 2D Image | ENU | C3H7N3O2

ENU

  • Molecular FormulaC3H7N3O2
  • Average mass117.107 Da
  • Monoisotopic mass117.053825 Da
  • ChemSpider ID12427

More details:



Featured data source



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

1-Ethyl-1-nitrosoharnstoff [German] [ACD/IUPAC Name]
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759-73-9 [RN]
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CCRIS 302 [DBID]
HSDB 5111 [DBID]
N3385_SIGMA [DBID]
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NCGC00090828-01 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 166.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.7 mmHg at 25°C
Enthalpy of Vaporization: 46.9±6.0 kJ/mol
Flash Point: 54.4±22.6 °C
Index of Refraction: 1.532
Molar Refractivity: 26.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.37
ACD/LogD (pH 5.5): -0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.09
ACD/LogD (pH 7.4): -0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.31
Polar Surface Area: 77 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 54.6±7.0 dyne/cm
Molar Volume: 86.5±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) =  -0.02
    Log Kow (Exper. database match) =  0.23
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0204  (Modified Grain method)
    MP  (exp database):  99 dec deg C
    Subcooled liquid VP: 0.107 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):  3203
       log Kow used: 0.23 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.3e+004 mg/L (25 deg C)
        Exper. Ref:  IARC (1978)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1255e+005 mg/L
    Wat Sol (Exper. database match) =  13000.00
       Exper. Ref:  IARC (1978)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.814E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (exp database)
  Log Kaw used:  -8.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6918
   Biowin2 (Non-Linear Model)     :   0.7934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9404  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6788  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4136
   Biowin6 (MITI Non-Linear Model):   0.3998
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7825
 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):  14.3 Pa (0.107 mm Hg)
  Log Koa (Koawin est  ): 8.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-007 
       Octanol/air (Koa) model:  7.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.6E-006 
       Mackay model           :  1.68E-005 
       Octanol/air (Koa) model:  0.00614 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9967 E-12 cm3/molecule-sec
      Half-Life =     2.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.687 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.22E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.85
      Log Koc:  1.554 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.23 (expkow database)

 Volatilization from Water:
    Henry LC:  1.32E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   4.8E+006  hours   (2E+005 days)
    Half-Life from Model Lake : 5.236E+007  hours   (2.182E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.00308         51.4         1000       
   Water     38.1            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 585 hr




                    

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