ChemSpider 2D Image | MFCD00406454 | C17H17NO4

MFCD00406454

  • Molecular FormulaC17H17NO4
  • Average mass299.321 Da
  • Monoisotopic mass299.115753 Da
  • ChemSpider ID157312

More details:

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

100278-51-1 [RN]
4-[(4-Méthoxybenzoyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(4-methoxybenzoyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-((4-methoxybenzoyl)amino)benzoate
ETHYL 4-(4-METHOXYBENZAMIDO)BENZOATE
Ethyl 4-[(4-methoxybenzoyl)amino]benzoate [ACD/IUPAC Name]
Ethyl-4-[(4-methoxybenzoyl)amino]benzoat [German] [ACD/IUPAC Name]
MFCD00406454
4-(4-Methoxy-benzoylamino)-benzoic acid ethyl ester
AC1L47TI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/04424011 [DBID]
CBDivE_000478 [DBID]
EU-0066828 [DBID]
ZINC00064969 [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: 388.5±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.8±3.0 kJ/mol
    Flash Point: 188.8±23.7 °C
    Index of Refraction: 1.596
    Molar Refractivity: 83.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.68
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 179.18
    ACD/KOC (pH 5.5): 1427.27
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 179.18
    ACD/KOC (pH 7.4): 1427.27
    Polar Surface Area: 65 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 47.7±3.0 dyne/cm
    Molar Volume: 246.7±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-009  (Modified Grain method)
    Subcooled liquid VP: 2.32E-007 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):  12.65
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.964 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.164E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -10.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1213
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5656  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9274  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6032
   Biowin6 (MITI Non-Linear Model):   0.4921
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2785
 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):  3.09E-005 Pa (2.32E-007 mm Hg)
  Log Koa (Koawin est  ): 14.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.097 
       Octanol/air (Koa) model:  30.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.778 
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.1080 E-12 cm3/molecule-sec
      Half-Life =     0.410 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.916 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.832 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  223.4
      Log Koc:  2.349 

 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 = 1.997 (BCF = 99.28)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  6.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.639E+009  hours   (6.83E+007 days)
    Half-Life from Model Lake : 1.788E+010  hours   (7.45E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       2.74e-005       9.83         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.841           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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