ChemSpider 2D Image | Methyl N-isopropyl-beta-alaninate | C7H15NO2

Methyl N-isopropyl-β-alaninate

  • Molecular FormulaC7H15NO2
  • Average mass145.199 Da
  • Monoisotopic mass145.110275 Da
  • ChemSpider ID11282194

More details:






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

Methyl N-isopropyl-β-alaninate [ACD/IUPAC Name]
Methyl-N-isopropyl-β-alaninat [German] [ACD/IUPAC Name]
N-Isopropyl-β-alaninate de méthyle [French] [ACD/IUPAC Name]
β-Alanine, N-(1-methylethyl)-, methyl ester [ACD/Index Name]
3-Isopropylamino-propionic acid methyl ester
42313-51-9 [RN]
C7H15NO2
Methyl 3-(isopropylamino)propanoate
methyl 3-(propan-2-ylamino)propanoate
methyl 3-[(propan-2-yl)amino]propanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01475814 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 188.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.5±3.0 kJ/mol
Flash Point: 67.9±22.6 °C
Index of Refraction: 1.422
Molar Refractivity: 39.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.72
ACD/LogD (pH 5.5): -2.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 38 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 156.8±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  175.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.791e+005
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5998e+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 :   9.27E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.269E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -5.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0064
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0429  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9105  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7066
   Biowin6 (MITI Non-Linear Model):   0.7880
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8326
 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):  144 Pa (1.08 mm Hg)
  Log Koa (Koawin est  ): 6.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-008 
       Octanol/air (Koa) model:  3.81E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.52E-007 
       Mackay model           :  1.67E-006 
       Octanol/air (Koa) model:  3.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.6343 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.386 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.21E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.16
      Log Koc:  1.546 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.163E-002  L/mol-sec
  Kb Half-Life at pH 8:     130.161  days   
  Kb Half-Life at pH 7:       3.564  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  9.27E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7612  hours   (317.2 days)
    Half-Life from Model Lake : 8.314E+004  hours   (3464 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.327           2.77         1000       
   Water     44              360          1000       
   Soil      55.5            720          1000       
   Sediment  0.0851          3.24e+003    0          
     Persistence Time: 374 hr




                    

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