ChemSpider 2D Image | FPR A14 | C23H20N2O5

FPR A14

  • Molecular FormulaC23H20N2O5
  • Average mass404.415 Da
  • Monoisotopic mass404.137207 Da
  • ChemSpider ID1078684

More details:

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

1,3-Benzodioxole-5-carboxylic acid, 2-[[3-methoxy-4-(phenylmethoxy)phenyl]methylene]hydrazide [ACD/Index Name]
FPR A14
N'-[4-(Benzyloxy)-3-methoxybenzyliden]-1,3-benzodioxol-5-carbohydrazid [German] [ACD/IUPAC Name]
N'-[4-(Benzyloxy)-3-methoxybenzylidene]-1,3-benzodioxole-5-carbohydrazide [ACD/IUPAC Name]
N'-[4-(Benzyloxy)-3-méthoxybenzylidène]-1,3-benzodioxole-5-carbohydrazide [French] [ACD/IUPAC Name]
1,3-Benzodioxolane-5-carboxylic acid 4'-benzyloxy-3'-methoxybenzylidene hydrazide
1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide
329691-12-5 [RN]
N(1)-{[4-(benzyloxy)-3-methoxyphenyl]methylidene}-2H-1,3-benzodioxole-5-carbohydrazide
N'-{[4-(benzyloxy)-3-methoxyphenyl]methylidene}-2H-1,3-benzodioxole-5-carbohydrazide

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

ZINC01106648 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.607
Molar Refractivity: 110.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 190.25
ACD/KOC (pH 5.5): 1489.87
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 190.24
ACD/KOC (pH 7.4): 1489.77
Polar Surface Area: 78 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 46.7±7.0 dyne/cm
Molar Volume: 320.4±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.19E-013  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  0.7504
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011262 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.390E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -14.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2107
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0950  (months      )
   Biowin4 (Primary Survey Model) :   3.5776  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3350
   Biowin6 (MITI Non-Linear Model):   0.1049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5428
 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):  2.45E-008 Pa (1.84E-010 mm Hg)
  Log Koa (Koawin est  ): 18.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  122 
       Octanol/air (Koa) model:  6.07E+005 
   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 =  82.0871 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.564 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    :  9.258E+005
      Log Koc:  5.967 

 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 = 2.531 (BCF = 339.5)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   7.5E+012  hours   (3.125E+011 days)
    Half-Life from Model Lake : 8.181E+013  hours   (3.409E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       5.92e-006       3.13         1000       
   Water     8.22            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  4               1.3e+004     0          
     Persistence Time: 2.98e+003 hr

Click to predict properties on the Chemicalize site


Advertisement