ChemSpider 2D Image | N-(2-BENZO[1,3]DIOXOL-5-YL-ETHYL)-2-(4-METHYLBENZYL)-SUCCINAMIC ACID | C21H23NO5

N-(2-BENZO[1,3]DIOXOL-5-YL-ETHYL)-2-(4-METHYLBENZYL)-SUCCINAMIC ACID

  • Molecular FormulaC21H23NO5
  • Average mass369.411 Da
  • Monoisotopic mass369.157623 Da
  • ChemSpider ID2386606

More details:

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

3-{[2-(2H-1,3-benzodioxol-5-yl)ethyl]carbamoyl}-2-[(4-methylphenyl)methyl]propanoic acid
332849-40-8 [RN]
4-{[2-(1,3-Benzodioxol-5-yl)ethyl]amino}-2-(4-methylbenzyl)-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[2-(1,3-Benzodioxol-5-yl)ethyl]amino}-2-(4-methylbenzyl)-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-{[2-(1,3-benzodioxol-5-yl)éthyl]amino}-2-(4-méthylbenzyl)-4-oxobutanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-[2-[[2-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-4-methyl- [ACD/Index Name]
N-(2-BENZO[1,3]DIOXOL-5-YL-ETHYL)-2-(4-METHYLBENZYL)-SUCCINAMIC ACID
[332849-40-8] [RN]
4-((2-(Benzo[d][1,3]dioxol-5-yl)ethyl)amino)-2-(4-methylbenzyl)-4-oxobutanoic acid
4-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01832080 [DBID]
MFCD01933198 [DBID]
MLS000122859 [DBID]
SMR000123504 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 624.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 331.3±31.5 °C
Index of Refraction: 1.593
Molar Refractivity: 99.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 5.85
ACD/KOC (pH 5.5): 51.03
ACD/LogD (pH 7.4): -0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 85 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 293.9±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-012  (Modified Grain method)
    Subcooled liquid VP: 4.45E-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):  1.875
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4503 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.718E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -15.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2823
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3524  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8544  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3668
   Biowin6 (MITI Non-Linear Model):   0.1710
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7062
 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):  5.93E-008 Pa (4.45E-010 mm Hg)
  Log Koa (Koawin est  ): 19.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  50.6 
       Octanol/air (Koa) model:  1.61E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.6155 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.697 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3691
      Log Koc:  3.567 

 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: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.152E+014  hours   (1.313E+013 days)
    Half-Life from Model Lake : 3.439E+015  hours   (1.433E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       8.46e-008       3.4          1000       
   Water     11              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.47            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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