ChemSpider 2D Image | 3-[Methyl(nitroso)amino]propanoic acid | C4H8N2O3

3-[Methyl(nitroso)amino]propanoic acid

  • Molecular FormulaC4H8N2O3
  • Average mass132.118 Da
  • Monoisotopic mass132.053497 Da
  • ChemSpider ID133541

More details:






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

3-[Methyl(nitroso)amino]propanoic acid [ACD/IUPAC Name]
3-[Methyl(nitroso)amino]propansäure [German] [ACD/IUPAC Name]
Acide 3-[méthyl(nitroso)amino]propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 3-(methylnitrosoamino)- [ACD/Index Name]
10478-42-9 [RN]
3-(Methylnitrosamino)propionic acid
3-(Methylnitrosoamino)propionic acid
3-(N-nitroso-N-methylamino)propionic acid
N-Methyl-N-nitroso-b-alanine
N-Methyl-N-nitroso-β-alanine
More...

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

CCRIS 3920 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 346.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 64.9±6.0 kJ/mol
Flash Point: 163.4±23.2 °C
Index of Refraction: 1.500
Molar Refractivity: 30.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.83
ACD/LogD (pH 5.5): -1.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 70 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 48.4±7.0 dyne/cm
Molar Volume: 103.2±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) =  -0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000804  (Modified Grain method)
    Subcooled liquid VP: 0.00301 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):  5.353e+005
       log Kow used: -0.44 (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:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-011  atm-m3/mole
   Group Method:   1.41E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.611E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.44  (KowWin est)
  Log Kaw used:  -9.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2329
   Biowin2 (Non-Linear Model)     :   0.1850
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8867  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0612  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3950
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9953
 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):  0.401 Pa (0.00301 mm Hg)
  Log Koa (Koawin est  ): 8.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.48E-006 
       Octanol/air (Koa) model:  0.000107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00027 
       Mackay model           :  0.000598 
       Octanol/air (Koa) model:  0.00852 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3304 E-12 cm3/molecule-sec
      Half-Life =     0.802 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000434 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.886
      Log Koc:  0.838 

 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: -0.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.773E+008  hours   (1.989E+007 days)
    Half-Life from Model Lake : 5.207E+009  hours   (2.169E+008 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       3.32e-005       19.3         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr




                    

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