ChemSpider 2D Image | Methyl 4-[(2-cyclododecylidenehydrazino)carbonyl]benzoate | C21H30N2O3

Methyl 4-[(2-cyclododecylidenehydrazino)carbonyl]benzoate

  • Molecular FormulaC21H30N2O3
  • Average mass358.474 Da
  • Monoisotopic mass358.225647 Da
  • ChemSpider ID4363995

More details:

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

1,4-Benzenedicarboxylic acid, monomethyl ester, 2-cyclododecylidenehydrazide [ACD/Index Name]
4-[(2-Cyclododécylidènehydrazino)carbonyl]benzoate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-[(2-cyclododecylidenehydrazino)carbonyl]benzoate [ACD/IUPAC Name]
Methyl-4-[(2-cyclododecylidenhydrazino)carbonyl]benzoat [German] [ACD/IUPAC Name]
328008-82-8 [RN]
AC1NQ96T
AGN-PC-0LO7L4
AKOS001718369
FOZPSTDGICDVSJ-UHFFFAOYSA-N
MCULE-1059535055
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/33114060 [DBID]
ZINC04199365 [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: 1.552
    Molar Refractivity: 103.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.89
    ACD/LogD (pH 5.5): 5.35
    ACD/BCF (pH 5.5): 6733.79
    ACD/KOC (pH 5.5): 18591.94
    ACD/LogD (pH 7.4): 5.40
    ACD/BCF (pH 7.4): 7443.48
    ACD/KOC (pH 7.4): 20551.40
    Polar Surface Area: 68 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 41.1±7.0 dyne/cm
    Molar Volume: 323.1±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) =  6.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-010  (Modified Grain method)
    Subcooled liquid VP: 1.31E-008 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):  0.007545
       log Kow used: 6.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5697 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.064E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.87  (KowWin est)
  Log Kaw used:  -7.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7511
   Biowin2 (Non-Linear Model)     :   0.8806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5472  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5595  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2397
   Biowin6 (MITI Non-Linear Model):   0.0932
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7735
 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):  1.75E-006 Pa (1.31E-008 mm Hg)
  Log Koa (Koawin est  ): 14.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72 
       Octanol/air (Koa) model:  117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6543 E-12 cm3/molecule-sec
      Half-Life =     0.494 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.927 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.391E+004
      Log Koc:  4.869 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.279E-001  L/mol-sec
  Kb Half-Life at pH 8:      35.195  days   
  Kb Half-Life at pH 7:     351.951  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.586 (BCF = 3.858e+004)
       log Kow used: 6.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.917E+006  hours   (1.215E+005 days)
    Half-Life from Model Lake : 3.182E+007  hours   (1.326E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       0.0573          11.9         1000       
   Water     1.99            900          1000       
   Soil      37.1            1.8e+003     1000       
   Sediment  60.8            8.1e+003     0          
     Persistence Time: 3.55e+003 hr

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