ChemSpider 2D Image | MFCD00466506 | C9H17NO4

MFCD00466506

  • Molecular FormulaC9H17NO4
  • Average mass203.236 Da
  • Monoisotopic mass203.115753 Da
  • ChemSpider ID60287

More details:

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

105-71-5 [RN]
203-324-2 [EINECS]
3,3'-(Méthylimino)dipropanoate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 3,3'-(methylazanediyl)dipropanoate
dimethyl 3,3'-(methylazanediyl)dipropionate
Dimethyl 3,3'-(methylimino)dipropanoate [ACD/IUPAC Name]
Dimethyl-3,3'-(methylimino)dipropanoat [German] [ACD/IUPAC Name]
β-Alanine, N-(3-methoxy-3-oxopropyl)-N-methyl-, methyl ester
MFCD00466506
3-[(2-Methoxycarbonyl-ethyl)-methyl-amino]-propionic acid methyl ester
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 255.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.3±3.0 kJ/mol
    Flash Point: 108.5±23.2 °C
    Index of Refraction: 1.446
    Molar Refractivity: 51.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.60
    ACD/LogD (pH 5.5): -0.69
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.68
    ACD/LogD (pH 7.4): 0.48
    ACD/BCF (pH 7.4): 1.31
    ACD/KOC (pH 7.4): 39.90
    Polar Surface Area: 56 Å2
    Polarizability: 20.2±0.5 10-24cm3
    Surface Tension: 35.0±3.0 dyne/cm
    Molar Volume: 191.3±3.0 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) =  0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -38.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0981  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.51e+005
       log Kow used: 0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6405e+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 :   3.65E-010  atm-m3/mole
   Group Method:   2.81E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.474E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.10  (KowWin est)
  Log Kaw used:  -7.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7939
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7757  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7244  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9090
   Biowin6 (MITI Non-Linear Model):   0.9232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0298
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  12.3 Pa (0.092 mm Hg)
  Log Koa (Koawin est  ): 7.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E-007 
       Octanol/air (Koa) model:  2.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.83E-006 
       Mackay model           :  1.96E-005 
       Octanol/air (Koa) model:  0.00165 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.7803 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.430 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.42E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.81
      Log Koc:  1.140 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.233E-001  L/mol-sec
  Kb Half-Life at pH 8:      65.081  days   
  Kb Half-Life at pH 7:       1.782  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.97E+007  hours   (1.238E+006 days)
    Half-Life from Model Lake :  3.24E+008  hours   (1.35E+007 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       0.000656        2.86         1000       
   Water     38.4            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr

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