ChemSpider 2D Image | MFCD00184667 | C19H19NO4

MFCD00184667

  • Molecular FormulaC19H19NO4
  • Average mass325.358 Da
  • Monoisotopic mass325.131409 Da
  • ChemSpider ID3314737

  • Double-bond stereo - Double-bond stereo

More details:

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

111753-60-7 [RN]
2-((3-(1,3-BENZODIOXOL-5-YL)-2-METHYLPROPYLIDENE)AMINO)BENZOIC ACID METHYL ESTER
2-{(E)-[3-(1,3-Benzodioxol-5-yl)-2-méthylpropylidène]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(1E)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-, methyl ester [ACD/Index Name]
Methyl 2-[[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]benzoate
Methyl 2-{(E)-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino}benzoate [ACD/IUPAC Name]
Methyl-2-{(E)-[3-(1,3-benzodioxol-5-yl)-2-methylpropyliden]amino}benzoat [German] [ACD/IUPAC Name]
MFCD00184667
2-(3-BENZO(1,3)DIOXOL-5-YL-2-METHYL-PROPYLIDENEAMINO)-BENZOIC ACID METHYL ESTER
BENZOIC ACID 2-[[3-(1 3-BENZODIOXOL-5-YL)-2-METHYLPROPYLIDENE]AMINO]- METHYL ESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9D297714YE [DBID]
UNII:9D297714YE [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 491.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 209.9±23.2 °C
Index of Refraction: 1.576
Molar Refractivity: 90.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 1102.10
ACD/KOC (pH 5.5): 5205.17
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1126.93
ACD/KOC (pH 7.4): 5322.46
Polar Surface Area: 57 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 41.4±7.0 dyne/cm
Molar Volume: 272.6±7.0 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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-007  (Modified Grain method)
    Subcooled liquid VP: 2.33E-006 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):  1.254
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.721E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -7.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0853
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4293  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6930  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3994
   Biowin6 (MITI Non-Linear Model):   0.2722
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0367
 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):  0.000311 Pa (2.33E-006 mm Hg)
  Log Koa (Koawin est  ): 11.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00966 
       Octanol/air (Koa) model:  0.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.259 
       Mackay model           :  0.436 
       Octanol/air (Koa) model:  0.898 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.7369 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.303 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.347 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.71E+004
      Log Koc:  4.233 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.764 (BCF = 580.4)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.14E+005  hours   (2.558E+004 days)
    Half-Life from Model Lake : 6.698E+006  hours   (2.791E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.0152          4.61         1000       
   Water     10.5            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  7.85            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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