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Search term: MF = 'C_{26}H_{40}N_{4}O_{3}'
ChemSpider 2D Image | N'~2~,N'~5~-Bis[4-(2-methyl-2-propanyl)cyclohexylidene]-2,5-furandicarbohydrazide | C26H40N4O3

N'2,N'5-Bis[4-(2-methyl-2-propanyl)cyclohexylidene]-2,5-furandicarbohydrazide

  • Molecular FormulaC26H40N4O3
  • Average mass456.621 Da
  • Monoisotopic mass456.310028 Da
  • ChemSpider ID3309863

  • Double-bond stereo - Double-bond stereo

More details:

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

2,5-Furandicarboxylic acid, bis[2-[4-(1,1-dimethylethyl)cyclohexylidene]hydrazide] [ACD/Index Name]
N'2,N'5-Bis[4-(2-methyl-2-propanyl)cyclohexyliden]-2,5-furandicarbohydrazid [German] [ACD/IUPAC Name]
N'2,N'5-Bis[4-(2-methyl-2-propanyl)cyclohexylidene]-2,5-furandicarbohydrazide [ACD/IUPAC Name]
N'2,N'5-Bis[4-(2-méthyl-2-propanyl)cyclohexylidène]-2,5-furanedicarbohydrazide [French] [ACD/IUPAC Name]
MFCD03404100
N-{[4-(tert-butyl)cyclohexylidene]azamethyl}[5-(N-{[4-(tert-butyl)cyclohexylidene]azamethyl}carbamoyl)(2-furyl)]carboxamide
N'2,N'5-bis(4-tert-butylcyclohexylidene)furan-2,5-dicarbohydrazide

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: 1.580
Molar Refractivity: 130.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 953.43
ACD/KOC (pH 5.5): 4721.76
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 953.96
ACD/KOC (pH 7.4): 4724.36
Polar Surface Area: 96 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 40.9±7.0 dyne/cm
Molar Volume: 390.6±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) =  8.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-014  (Modified Grain method)
    Subcooled liquid VP: 1.15E-011 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):  3.702e-005
       log Kow used: 8.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020737 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.408E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.86  (KowWin est)
  Log Kaw used:  -7.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1623
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7658  (months      )
   Biowin4 (Primary Survey Model) :   2.8820  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3095
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3819
 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):  1.53E-009 Pa (1.15E-011 mm Hg)
  Log Koa (Koawin est  ): 16.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+003 
       Octanol/air (Koa) model:  1.33E+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 =  46.0899 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.785 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    :  2.68E+006
      Log Koc:  6.428 

 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 = 2.268 (BCF = 185.2)
       log Kow used: 8.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.814E+006  hours   (1.589E+005 days)
    Half-Life from Model Lake : 4.161E+007  hours   (1.734E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0408          5.57         1000       
   Water     1.34            1.44e+003    1000       
   Soil      32.5            2.88e+003    1000       
   Sediment  66.1            1.3e+004     0          
     Persistence Time: 4.96e+003 hr

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