ChemSpider 2D Image | N'~2~,N'~5~-Dicycloheptylidene-2,5-furandicarbohydrazide | C20H28N4O3

N'2,N'5-Dicycloheptylidene-2,5-furandicarbohydrazide

  • Molecular FormulaC20H28N4O3
  • Average mass372.461 Da
  • Monoisotopic mass372.216156 Da
  • ChemSpider ID3609431

More details:

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

2,5-Furandicarboxylic acid, bis(2-cycloheptylidenehydrazide) [ACD/Index Name]
N'2,N'5-Dicycloheptyliden-2,5-furandicarbohydrazid [German] [ACD/IUPAC Name]
N'2,N'5-Dicycloheptylidene-2,5-furandicarbohydrazide [ACD/IUPAC Name]
N'2,N'5-Dicycloheptylidène-2,5-furanedicarbohydrazide [French] [ACD/IUPAC Name]
MFCD03404825
N-(cycloheptylideneazamethyl){5-[N-(cycloheptylideneazamethyl)carbamoyl](2-furyl)}carboxamide
N'2,N'5-dicycloheptylidenefuran-2,5-dicarbohydrazide

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: 1.627
Molar Refractivity: 102.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.45
ACD/KOC (pH 5.5): 391.89
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.47
ACD/KOC (pH 7.4): 392.10
Polar Surface Area: 96 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 51.0±7.0 dyne/cm
Molar Volume: 288.8±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) =  6.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-013  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  0.01967
       log Kow used: 6.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.074 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.00E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.322E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.28  (KowWin est)
  Log Kaw used:  -8.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5702
   Biowin2 (Non-Linear Model)     :   0.0928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3761  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3104  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1428
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7949
 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):  1.48E-008 Pa (1.11E-010 mm Hg)
  Log Koa (Koawin est  ): 14.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  203 
       Octanol/air (Koa) model:  191 
   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 =  43.5182 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.949 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.79E+005
      Log Koc:  5.253 

 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 = 4.134 (BCF = 1.363e+004)
       log Kow used: 6.28 (estimated)

 Volatilization from Water:
    Henry LC:  6E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.883E+007  hours   (7.847E+005 days)
    Half-Life from Model Lake : 2.054E+008  hours   (8.56E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.04  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.27  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       0.0719          5.9          1000       
   Water     2.99            900          1000       
   Soil      35.5            1.8e+003     1000       
   Sediment  61.5            8.1e+003     0          
     Persistence Time: 2.89e+003 hr

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