ChemSpider 2D Image | 2-(4-Isobutylphenyl)propanehydrazide | C13H20N2O

2-(4-Isobutylphenyl)propanehydrazide

  • Molecular FormulaC13H20N2O
  • Average mass220.311 Da
  • Monoisotopic mass220.157562 Da
  • ChemSpider ID2018332

More details:

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

2-(4-Isobutylphenyl)propanehydrazide [ACD/IUPAC Name]
2-(4-Isobutylphényl)propanehydrazide [French] [ACD/IUPAC Name]
2-(4-Isobutylphenyl)propanhydrazid [German] [ACD/IUPAC Name]
2-[4-(2-methylpropyl)phenyl]propanehydrazide
Benzeneacetic acid, α-methyl-4-(2-methylpropyl)-, hydrazide [ACD/Index Name]
[127222-69-9] [RN]
127222-69-9 [RN]
2-(4-ISOBUTYLPHENYL)PROPANOHYDRAZIDE
2-[4-(2-methylpropyl)phenyl]propanohydrazide
2-[4-(Isobutyl)phenyl]propionyl hydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_002321 [DBID]
Maybridge1_008266 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 395.8±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.6±3.0 kJ/mol
    Flash Point: 193.2±22.1 °C
    Index of Refraction: 1.529
    Molar Refractivity: 66.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.36
    ACD/LogD (pH 5.5): 1.91
    ACD/BCF (pH 5.5): 16.64
    ACD/KOC (pH 5.5): 260.17
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 16.71
    ACD/KOC (pH 7.4): 261.23
    Polar Surface Area: 55 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 38.9±3.0 dyne/cm
    Molar Volume: 215.3±3.0 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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-006  (Modified Grain method)
    Subcooled liquid VP: 2.43E-005 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):  229
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29493 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.089E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -9.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7520
   Biowin2 (Non-Linear Model)     :   0.7378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5626  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3928  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3983
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1534
 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):  0.00324 Pa (2.43E-005 mm Hg)
  Log Koa (Koawin est  ): 11.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000926 
       Octanol/air (Koa) model:  0.165 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0324 
       Mackay model           :  0.069 
       Octanol/air (Koa) model:  0.93 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1854 E-12 cm3/molecule-sec
      Half-Life =     0.622 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.469 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0507 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6636
      Log Koc:  3.822 

 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 = 1.261 (BCF = 18.25)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.737E+007  hours   (2.807E+006 days)
    Half-Life from Model Lake : 7.349E+008  hours   (3.062E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.00011         14.9         1000       
   Water     15.6            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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