ChemSpider 2D Image | N'~1~,N'~7~-Bis[(2E)-1-phenyl-2-propanylidene]heptanedihydrazide | C25H32N4O2

N'1,N'7-Bis[(2E)-1-phenyl-2-propanylidene]heptanedihydrazide

  • Molecular FormulaC25H32N4O2
  • Average mass420.547 Da
  • Monoisotopic mass420.252533 Da
  • ChemSpider ID4776021

  • Double-bond stereo - Double-bond stereo

More details:

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

Heptanedioic acid, bis[2-[(1E)-1-methyl-2-phenylethylidene]hydrazide] [ACD/Index Name]
N'1,N'7-Bis[(2E)-1-phenyl-2-propanyliden]heptandihydrazid [German] [ACD/IUPAC Name]
N'1,N'7-Bis[(2E)-1-phenyl-2-propanylidene]heptanedihydrazide [ACD/IUPAC Name]
N'1,N'7-Bis[(2E)-1-phényl-2-propanylidène]heptanedihydrazide [French] [ACD/IUPAC Name]
547760-85-0 [RN]
ABTMTPMCAZRDCR-CRYYDKFDSA-N
MFCD02054427
N,N'-BIS(1-PHENYLPROPAN-2-YLIDENEAMINO)HEPTANEDIAMIDE
N,N'-bis[(E)-1-phenylpropan-2-ylideneamino]heptanediamide
N'1,N'7-bis(1-methyl-2-phenylethylidene)heptanedihydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40390758 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.562
    Molar Refractivity: 126.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 413.23
    ACD/KOC (pH 5.5): 2590.93
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 415.93
    ACD/KOC (pH 7.4): 2607.87
    Polar Surface Area: 83 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 41.0±7.0 dyne/cm
    Molar Volume: 389.4±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) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.68E-015  (Modified Grain method)
    Subcooled liquid VP: 6.1E-012 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):  0.01174
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051965 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.563E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -10.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9128
   Biowin2 (Non-Linear Model)     :   0.8568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1641  (months      )
   Biowin4 (Primary Survey Model) :   3.1137  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3203
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0454
 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):  8.13E-010 Pa (6.1E-012 mm Hg)
  Log Koa (Koawin est  ): 16.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.69E+003 
       Octanol/air (Koa) model:  7.69E+003 
   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 =  35.4194 E-12 cm3/molecule-sec
      Half-Life =     0.302 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.624 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    :  9.771E+006
      Log Koc:  6.990 

 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 = 4.068 (BCF = 1.17e+004)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.923E+008  hours   (4.135E+007 days)
    Half-Life from Model Lake : 1.083E+010  hours   (4.51E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.81  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.04  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       0.0532          7.25         1000       
   Water     2.34            1.44e+003    1000       
   Soil      38.9            2.88e+003    1000       
   Sediment  58.7            1.3e+004     0          
     Persistence Time: 4.4e+003 hr

    Click to predict properties on the Chemicalize site


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