ChemSpider 2D Image | 4-[(2Z)-2-(2-Butanylidene)hydrazino]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide | C15H20ClN3O2

4-[(2Z)-2-(2-Butanylidene)hydrazino]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide

  • Molecular FormulaC15H20ClN3O2
  • Average mass309.791 Da
  • Monoisotopic mass309.124420 Da
  • ChemSpider ID4760172

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(2Z)-2-(2-Butanyliden)hydrazino]-N-(3-chlor-2-methylphenyl)-4-oxobutanamid [German] [ACD/IUPAC Name]
4-[(2Z)-2-(2-Butanylidene)hydrazino]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide [ACD/IUPAC Name]
4-[(2Z)-2-(2-Butanylidène)hydrazino]-N-(3-chloro-2-méthylphényl)-4-oxobutanamide [French] [ACD/IUPAC Name]
Butanoic acid, 4-[(3-chloro-2-methylphenyl)amino]-4-oxo-, 2-[(1Z)-1-methylpropylidene]hydrazide [ACD/Index Name]
3-(sec-Butylidene-hydrazinocarbonyl)-N-(3-chloro-2-methyl-phenyl)-propionamide
3-{N`-[(2Z)-BUTAN-2-YLIDENE]HYDRAZINECARBONYL}-N-(3-CHLORO-2-METHYLPHENYL)PROPANAMIDE
349630-56-4 [RN]
butanoic acid, 4-[(3-chloro-2-methylphenyl)amino]-4-oxo-, (1-methylpropylidene)hydrazide
MFCD02151506
N'-((1Z)-2-methyl-1-azabut-1-enyl)-N-(3-chloro-2-methylphenyl)butane-1,4-diamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02284528 [DBID]
ZINC04699353 [DBID]

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: 1.557
Molar Refractivity: 84.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 83.87
ACD/KOC (pH 5.5): 828.61
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 84.00
ACD/KOC (pH 7.4): 829.90
Polar Surface Area: 71 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 39.8±7.0 dyne/cm
Molar Volume: 261.0±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.06E-011  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  53.17
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.923 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.946E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -9.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6825
   Biowin2 (Non-Linear Model)     :   0.4657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1789  (months      )
   Biowin4 (Primary Survey Model) :   3.3723  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1385
   Biowin6 (MITI Non-Linear Model):   0.0228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8733
 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):  1.47E-006 Pa (1.1E-008 mm Hg)
  Log Koa (Koawin est  ): 12.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05 
       Octanol/air (Koa) model:  0.298 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.2906 E-12 cm3/molecule-sec
      Half-Life =     0.459 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.511 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3210
      Log Koc:  3.507 

 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 = 1.379 (BCF = 23.95)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.02E+008  hours   (4.251E+006 days)
    Half-Life from Model Lake : 1.113E+009  hours   (4.638E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       0.00626         11           1000       
   Water     12.8            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  0.163           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

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