ChemSpider 2D Image | N-[(2E)-2-Acetamido-3-(1,3-benzodioxol-5-yl)-2-propenoyl]-beta-alanine | C15H16N2O6

N-[(2E)-2-Acetamido-3-(1,3-benzodioxol-5-yl)-2-propenoyl]-β-alanine

  • Molecular FormulaC15H16N2O6
  • Average mass320.297 Da
  • Monoisotopic mass320.100830 Da
  • ChemSpider ID1290867
  • Double-bond stereo - Double-bond stereo


More details:






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

N-[(2E)-2-Acetamido-3-(1,3-benzodioxol-5-yl)-2-propenoyl]-β-alanin [German] [ACD/IUPAC Name]
N-[(2E)-2-Acetamido-3-(1,3-benzodioxol-5-yl)-2-propenoyl]-β-alanine [ACD/IUPAC Name]
N-[(2E)-2-Acétamido-3-(1,3-benzodioxol-5-yl)-2-propenoyl]-β-alanine [French] [ACD/IUPAC Name]
β-Alanine, N-[(2E)-2-(acetylamino)-3-(1,3-benzodioxol-5-yl)-1-oxo-2-propen-1-yl]- [ACD/Index Name]
3-(2-Acetylamino-3-benzo[1,3]dioxol-5-yl-acryloylamino)-propionic acid
3-[[(E)-2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]propanoic acid
331256-70-3 [RN]
N-[2-(acetylamino)-3-(1,3-benzodioxol-5-yl)acryloyl]-β-alanine

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

BAS 00363338 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 712.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.4±3.0 kJ/mol
Flash Point: 384.8±32.9 °C
Index of Refraction: 1.612
Molar Refractivity: 80.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): -0.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.17
ACD/LogD (pH 7.4): -2.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 114 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 230.4±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) =  0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-013  (Modified Grain method)
    Subcooled liquid VP: 1.39E-010 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):  4484
       log Kow used: 0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9467e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.126E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.37  (KowWin est)
  Log Kaw used:  -17.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.591
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3519
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6313  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.3363  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7339
   Biowin6 (MITI Non-Linear Model):   0.5828
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2643
 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):  1.85E-008 Pa (1.39E-010 mm Hg)
  Log Koa (Koawin est  ): 17.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  162 
       Octanol/air (Koa) model:  9.57E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.1186 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.329 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.58
      Log Koc:  1.539 

 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: 0.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.128E+015  hours   (2.97E+014 days)
    Half-Life from Model Lake : 7.776E+016  hours   (3.24E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.23e-008       3.44         1000       
   Water     44.9            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 993 hr




                    

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