ChemSpider 2D Image | 4-[2-(Dicyclopropylmethylene)hydrazino]-N-(2,5-dimethylphenyl)-4-oxobutanamide | C19H25N3O2

4-[2-(Dicyclopropylmethylene)hydrazino]-N-(2,5-dimethylphenyl)-4-oxobutanamide

  • Molecular FormulaC19H25N3O2
  • Average mass327.421 Da
  • Monoisotopic mass327.194672 Da
  • ChemSpider ID3512724

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

4-[2-(Dicyclopropylmethylen)hydrazino]-N-(2,5-dimethylphenyl)-4-oxobutanamid [German] [ACD/IUPAC Name]
4-[2-(Dicyclopropylmethylene)hydrazino]-N-(2,5-dimethylphenyl)-4-oxobutanamide [ACD/IUPAC Name]
4-[2-(Dicyclopropylméthylène)hydrazino]-N-(2,5-diméthylphényl)-4-oxobutanamide [French] [ACD/IUPAC Name]
Butanoic acid, 4-[(2,5-dimethylphenyl)amino]-4-oxo-, 2-(dicyclopropylmethylene)hydrazide [ACD/Index Name]
3-(Dicyclopropylmethylene-hydrazinocarbonyl)-N-(2,5-dimethyl-phenyl)-propionamide
355437-27-3 [RN]
4-[2-(dicyclopropylmethylidene)hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
AC1N7RMD
AGN-PC-0L8WTA
AKOS000489864
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40614296 [DBID]
ZINC04141378 [DBID]

    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: 1.634
    Molar Refractivity: 93.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.30
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 57.60
    ACD/KOC (pH 5.5): 633.37
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 57.61
    ACD/KOC (pH 7.4): 633.57
    Polar Surface Area: 71 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 46.7±7.0 dyne/cm
    Molar Volume: 259.8±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.33E-012  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  5.804
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1966 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.84E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.926E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -9.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9112
   Biowin2 (Non-Linear Model)     :   0.9007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2717  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4437  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1749
   Biowin6 (MITI Non-Linear Model):   0.0287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1108
 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):  2.27E-007 Pa (1.7E-009 mm Hg)
  Log Koa (Koawin est  ): 13.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.2 
       Octanol/air (Koa) model:  4.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.2290 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.505 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.249E+004
      Log Koc:  4.352 

 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 = 2.153 (BCF = 142.1)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  6.84E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.549E+008  hours   (6.454E+006 days)
    Half-Life from Model Lake :  1.69E+009  hours   (7.04E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.0324          5.01         1000       
   Water     12.3            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  1.43            8.1e+003     0          
     Persistence Time: 1.67e+003 hr

    Click to predict properties on the Chemicalize site


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