ChemSpider 2D Image | METHYLENEDIOXYBENZOYL ETHYL PABA | C17H15NO5

METHYLENEDIOXYBENZOYL ETHYL PABA

  • Molecular FormulaC17H15NO5
  • Average mass313.305 Da
  • Monoisotopic mass313.095032 Da
  • ChemSpider ID687224

More details:

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

333432-71-6 [RN]
4-[(1,3-Benzodioxol-5-ylcarbonyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(1,3-benzodioxol-5-ylcarbonyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-[(1,3-benzodioxol-5-ylcarbonyl)amino]benzoate [ACD/IUPAC Name]
Ethyl-4-[(1,3-benzodioxol-5-ylcarbonyl)amino]benzoat [German] [ACD/IUPAC Name]
METHYLENEDIOXYBENZOYL ETHYL PABA
4-(1,3-benzodioxole-5-carbonylamino)benzoic acid ethyl ester
4-[(1,3-benzodioxol-5-yl-oxomethyl)amino]benzoic acid ethyl ester
4-[(Benzo[1,3]dioxole-5-carbonyl)-amino]-benzoic acid ethyl ester
ethyl 4-(1,3-benzodioxol-5-ylcarbonylamino)benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5U05P81M8W [DBID]
BAS 01129783 [DBID]
BIM-0028530.P001 [DBID]
CBMicro_028737 [DBID]
MLS000061231 [DBID]
SMR000070101 [DBID]
UNII:5U05P81M8W [DBID]
UNII-5U05P81M8W [DBID]
ZINC00282828 [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: 412.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.5±3.0 kJ/mol
    Flash Point: 203.1±28.7 °C
    Index of Refraction: 1.632
    Molar Refractivity: 83.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 2.66
    ACD/BCF (pH 5.5): 61.66
    ACD/KOC (pH 5.5): 665.10
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 61.66
    ACD/KOC (pH 7.4): 665.10
    Polar Surface Area: 74 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 58.5±3.0 dyne/cm
    Molar Volume: 233.9±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.55E-010  (Modified Grain method)
    Subcooled liquid VP: 6.24E-008 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):  10.87
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.17 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.863E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -12.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2465
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4766  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9843  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7679
   Biowin6 (MITI Non-Linear Model):   0.7280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0455
 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):  8.32E-006 Pa (6.24E-008 mm Hg)
  Log Koa (Koawin est  ): 15.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.361 
       Octanol/air (Koa) model:  1.5E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.8200 E-12 cm3/molecule-sec
      Half-Life =     0.431 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.171 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  97.74
      Log Koc:  1.990 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.559E-002  L/mol-sec
  Kb Half-Life at pH 8:     144.305  days   
  Kb Half-Life at pH 7:       3.951  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.982 (BCF = 95.99)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.565E+010  hours   (3.569E+009 days)
    Half-Life from Model Lake : 9.343E+011  hours   (3.893E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       1.83e-006       10.3         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.804           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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