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ChemSpider 2D Image | Ethyl-N-nitrososarcosinate | C5H10N2O3

Ethyl-N-nitrososarcosinate

  • Molecular FormulaC5H10N2O3
  • Average mass146.145 Da
  • Monoisotopic mass146.069138 Da
  • ChemSpider ID75218

More details:

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

[Méthyl(nitroso)amino]acétate d'éthyle [French] [ACD/IUPAC Name]
13344-50-8 [RN]
Acetic acid, 2-(methylnitrosoamino)-, ethyl ester [ACD/Index Name]
Ethyl [methyl(nitroso)amino]acetate [ACD/IUPAC Name]
Ethyl 2-(methylnitrosoamino)acetate
Ethyl-[methyl(nitroso)amino]acetat [German] [ACD/IUPAC Name]
Ethyl-N-nitrososarcosinate
Glycine, N-methyl-N-nitroso-, ethyl ester (9CI)
4-04-00-03396 [Beilstein]
4J1K1WOW0P
More...

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

BRN 1768504 [DBID]
NSC 153980 [DBID]
NSC153980 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 253.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.1±3.0 kJ/mol
Flash Point: 107.0±22.6 °C
Index of Refraction: 1.465
Molar Refractivity: 35.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.01
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.17
ACD/LogD (pH 7.4): 0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.17
Polar Surface Area: 59 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 37.9±7.0 dyne/cm
Molar Volume: 127.7±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) =  -0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0262  (Modified Grain method)
    Subcooled liquid VP: 0.0283 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):  7.993e+004
       log Kow used: -0.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9921e+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 :   1.30E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.303E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.01  (KowWin est)
  Log Kaw used:  -5.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3277
   Biowin2 (Non-Linear Model)     :   0.8525
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6313  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8843  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5162
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9008
 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):  3.77 Pa (0.0283 mm Hg)
  Log Koa (Koawin est  ): 5.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95E-007 
       Octanol/air (Koa) model:  4.52E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.87E-005 
       Mackay model           :  6.36E-005 
       Octanol/air (Koa) model:  3.61E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6192 E-12 cm3/molecule-sec
      Half-Life =     1.903 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.842 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.62E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.84
      Log Koc:  1.566 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.741E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.973  days   
  Kb Half-Life at pH 7:     139.728  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5446  hours   (226.9 days)
    Half-Life from Model Lake : 5.951E+004  hours   (2480 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.11            45.7         1000       
   Water     49.3            900          1000       
   Soil      49.5            1.8e+003     1000       
   Sediment  0.0955          8.1e+003     0          
     Persistence Time: 745 hr

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