ChemSpider 2D Image | Methyl N-(2-furylmethyl)-beta-alaninate | C9H13NO3

Methyl N-(2-furylmethyl)-β-alaninate

  • Molecular FormulaC9H13NO3
  • Average mass183.204 Da
  • Monoisotopic mass183.089539 Da
  • ChemSpider ID10567583

More details:

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

4063-31-4 [RN]
methyl 3-((furan-2-ylmethyl)amino)propanoate
Methyl 3-[(2-furylmethyl)amino]propanoate
methyl 3-[(furan-2-ylmethyl)amino]propanoate
methyl 3-{[(furan-2-yl)methyl]amino}propanoate
Methyl N-(2-furylmethyl)-β-alaninate [ACD/IUPAC Name]
Methyl-N-(2-furylmethyl)-β-alaninat [German] [ACD/IUPAC Name]
N-(2-Furylméthyl)-β-alaninate de méthyle [French] [ACD/IUPAC Name]
β-Alanine, N-(2-furanylmethyl)-, methyl ester [ACD/Index Name]
[4063-31-4] [RN]
More...

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

MFCD01475841 [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: 263.5±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.1±3.0 kJ/mol
    Flash Point: 113.1±23.2 °C
    Index of Refraction: 1.480
    Molar Refractivity: 47.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.04
    ACD/LogD (pH 5.5): -0.95
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.70
    ACD/BCF (pH 7.4): 1.59
    ACD/KOC (pH 7.4): 36.81
    Polar Surface Area: 51 Å2
    Polarizability: 18.8±0.5 10-24cm3
    Surface Tension: 36.4±3.0 dyne/cm
    Molar Volume: 166.9±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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.012  (Modified Grain method)
    Subcooled liquid VP: 0.0212 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):  8.577e+004
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2898e+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 :   4.24E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.373E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -6.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9883
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9590  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8557  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6123
   Biowin6 (MITI Non-Linear Model):   0.6254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8640
 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):  2.83 Pa (0.0212 mm Hg)
  Log Koa (Koawin est  ): 7.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-006 
       Octanol/air (Koa) model:  1.23E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.83E-005 
       Mackay model           :  8.49E-005 
       Octanol/air (Koa) model:  0.000986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.5803 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.699 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.16E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  269
      Log Koc:  2.430 

 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: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.869E+005  hours   (7788 days)
    Half-Life from Model Lake : 2.039E+006  hours   (8.496E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0627          1.4          1000       
   Water     38              360          1000       
   Soil      61.8            720          1000       
   Sediment  0.0753          3.24e+003    0          
     Persistence Time: 494 hr

    Click to predict properties on the Chemicalize site


    Advertisement