ChemSpider 2D Image | (2E)-3-(1,3-Benzodioxol-5-yl)-2-[(4-isobutoxybenzoyl)amino]acrylic acid | C21H21NO6

(2E)-3-(1,3-Benzodioxol-5-yl)-2-[(4-isobutoxybenzoyl)amino]acrylic acid

  • Molecular FormulaC21H21NO6
  • Average mass383.395 Da
  • Monoisotopic mass383.136902 Da
  • ChemSpider ID1386133

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(1,3-Benzodioxol-5-yl)-2-[(4-isobutoxybenzoyl)amino]acrylic acid [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)-2-[(4-isobutoxybenzoyl)amino]acrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-(1,3-benzodioxol-5-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]-, (2E)- [ACD/Index Name]
Acide (2E)-3-(1,3-benzodioxol-5-yl)-2-[(4-isobutoxybenzoyl)amino]acrylique [French] [ACD/IUPAC Name]
(E)-3-(1,3-benzodioxol-5-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]prop-2-enoic acid
(E)-3-(benzo[d][1,3]dioxol-5-yl)-2-(4-isobutoxybenzamido)acrylic acid
374701-70-9 [RN]
3-Benzo[1,3]dioxol-5-yl-2-(4-isobutoxy-benzoylamino)-acrylic acid

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

BAS 02717848 [DBID]
BIM-0013544.P001 [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: 626.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 97.4±3.0 kJ/mol
    Flash Point: 332.5±31.5 °C
    Index of Refraction: 1.620
    Molar Refractivity: 103.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.37
    ACD/LogD (pH 5.5): 0.99
    ACD/BCF (pH 5.5): 1.09
    ACD/KOC (pH 5.5): 10.02
    ACD/LogD (pH 7.4): -0.53
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 94 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 55.8±3.0 dyne/cm
    Molar Volume: 294.6±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-012  (Modified Grain method)
    Subcooled liquid VP: 2.75E-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):  20.9
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  182.42 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.438E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -13.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2850
   Biowin2 (Non-Linear Model)     :   0.0239
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5868  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9432  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1544
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9763
 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):  3.67E-008 Pa (2.75E-010 mm Hg)
  Log Koa (Koawin est  ): 15.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  81.8 
       Octanol/air (Koa) model:  1.73E+003 
   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 = 250.5360 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.512 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.360000 E-17 cm3/molecule-sec
      Half-Life =     0.214 Days (at 7E11 mol/cm3)
      Half-Life =      5.131 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    :  19.69
      Log Koc:  1.294 

 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: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.21E+011  hours   (3.004E+010 days)
    Half-Life from Model Lake : 7.866E+012  hours   (3.277E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       6.9e-005        0.854        1000       
   Water     14.7            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.163           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


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