ChemSpider 2D Image | 2-{2-[4-(2-Methyl-2-propanyl)cyclohexylidene]hydrazino}-2-oxo-N-(tetrahydro-2-furanylmethyl)acetamide | C17H29N3O3

2-{2-[4-(2-Methyl-2-propanyl)cyclohexylidene]hydrazino}-2-oxo-N-(tetrahydro-2-furanylmethyl)acetamide

  • Molecular FormulaC17H29N3O3
  • Average mass323.431 Da
  • Monoisotopic mass323.220886 Da
  • ChemSpider ID2150275

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{2-[4-(2-Methyl-2-propanyl)cyclohexyliden]hydrazino}-2-oxo-N-(tetrahydro-2-furanylmethyl)acetamid [German] [ACD/IUPAC Name]
2-{2-[4-(2-Methyl-2-propanyl)cyclohexylidene]hydrazino}-2-oxo-N-(tetrahydro-2-furanylmethyl)acetamide [ACD/IUPAC Name]
2-{2-[4-(2-Méthyl-2-propanyl)cyclohexylidène]hydrazino}-2-oxo-N-(tétrahydro-2-furanylméthyl)acétamide [French] [ACD/IUPAC Name]
Acetic acid, 2-oxo-2-[[(tetrahydro-2-furanyl)methyl]amino]-, 2-[4-(1,1-dimethylethyl)cyclohexylidene]hydrazide [ACD/Index Name]
2-[2-(4-tert-butylcyclohexylidene)hydrazino]-2-oxo-N-(tetrahydro-2-furanylmethyl)acetamide

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: 1.573
Molar Refractivity: 88.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.99
ACD/KOC (pH 5.5): 193.51
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.98
ACD/KOC (pH 7.4): 193.40
Polar Surface Area: 80 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 42.8±7.0 dyne/cm
Molar Volume: 267.2±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.04E-011  (Modified Grain method)
    Subcooled liquid VP: 8.91E-009 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):  6.623
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20752 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.524E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -10.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2724
   Biowin2 (Non-Linear Model)     :   0.0172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2094  (months      )
   Biowin4 (Primary Survey Model) :   3.4233  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1593
   Biowin6 (MITI Non-Linear Model):   0.0230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2972
 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):  1.19E-006 Pa (8.91E-009 mm Hg)
  Log Koa (Koawin est  ): 14.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53 
       Octanol/air (Koa) model:  35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.8953 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.859 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  406.4
      Log Koc:  2.609 

 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 = 2.122 (BCF = 132.5)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  8.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.311E+009  hours   (5.464E+007 days)
    Half-Life from Model Lake :  1.43E+010  hours   (5.96E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.000557        5.72         1000       
   Water     8.94            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.18            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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