ChemSpider 2D Image | MFCD00322915 | C25H23N3O6

MFCD00322915

  • Molecular FormulaC25H23N3O6
  • Average mass461.467 Da
  • Monoisotopic mass461.158691 Da
  • ChemSpider ID7870004

  • Double-bond stereo - Double-bond stereo

More details:

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

339171-53-8 [RN]
4-[(E)-({[(3,4-Dimethoxybenzoyl)amino]acetyl}hydrazono)methyl]phenyl benzoate [ACD/IUPAC Name]
4-[(E)-({[(3,4-Dimethoxybenzoyl)amino]acetyl}hydrazono)methyl]phenyl benzoate (non-preferred name)
4-[(E)-({[(3,4-Dimethoxybenzoyl)amino]acetyl}hydrazono)methyl]phenyl-benzoat [German] [ACD/IUPAC Name]
4-[(E)-(2-{2-[(3,4-dimethoxybenzoyl)amino]acetyl}hydrazono)methyl]phenyl benzoate
Benzoate de 4-[(E)-({2-[(3,4-diméthoxybenzoyl)amino]acétyl}hydrazono)méthyl]phényle [French] [ACD/IUPAC Name]
MFCD00322915
4-((1E)-2-{2-[(3,4-dimethoxyphenyl)carbonylamino]acetylamino}-2-azavinyl)phenyl benzoate
4-((2-(2-(3,4-Dimethoxybenzamido)acetyl)hydrazono)methyl)phenyl benzoate
4-(2-(((3,4-DIMETHOXYBENZOYL)AMINO)ACETYL)CARBOHYDRAZONOYL)PHENYL BENZOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0422/0019501 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.589
Molar Refractivity: 125.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 82.58
ACD/KOC (pH 5.5): 819.78
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 82.57
ACD/KOC (pH 7.4): 819.75
Polar Surface Area: 115 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 46.6±7.0 dyne/cm
Molar Volume: 372.8±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-016  (Modified Grain method)
    Subcooled liquid VP: 2.19E-013 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):  27.28
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.445 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.717E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -14.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3041
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1711  (months      )
   Biowin4 (Primary Survey Model) :   3.7755  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3392
   Biowin6 (MITI Non-Linear Model):   0.0662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2310
 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):  2.92E-011 Pa (2.19E-013 mm Hg)
  Log Koa (Koawin est  ): 16.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+005 
       Octanol/air (Koa) model:  1.27E+004 
   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 =  39.6032 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.241 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    :  4.606E+004
      Log Koc:  4.663 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.650E-001  L/mol-sec
  Kb Half-Life at pH 8:      30.275  days   
  Kb Half-Life at pH 7:     302.749  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.801 (BCF = 6.325)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.995E+013  hours   (1.248E+012 days)
    Half-Life from Model Lake : 3.267E+014  hours   (1.361E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       0.00287         6.48         1000       
   Water     24.3            1.44e+003    1000       
   Soil      75.6            2.88e+003    1000       
   Sediment  0.0907          1.3e+004     0          
     Persistence Time: 1.83e+003 hr

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