ChemSpider 2D Image | Methyl 2-(2-hydroxy-2-isopropyl-3-methylbutanoyl)-1-phenylhydrazinecarboxylate | C16H24N2O4

Methyl 2-(2-hydroxy-2-isopropyl-3-methylbutanoyl)-1-phenylhydrazinecarboxylate

  • Molecular FormulaC16H24N2O4
  • Average mass308.373 Da
  • Monoisotopic mass308.173615 Da
  • ChemSpider ID1316486

More details:

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

2-(2-Hydroxy-2-isopropyl-3-méthylbutanoyl)-1-phénylhydrazinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Butanoic acid, 2-hydroxy-3-methyl-2-(1-methylethyl)-, 2-(methoxycarbonyl)-2-phenylhydrazide [ACD/Index Name]
Methyl 2-(2-hydroxy-2-isopropyl-3-methylbutanoyl)-1-phenylhydrazinecarboxylate [ACD/IUPAC Name]
Methyl-2-(2-hydroxy-2-isopropyl-3-methylbutanoyl)-1-phenylhydrazincarboxylat [German] [ACD/IUPAC Name]
326018-94-4 [RN]
methyl 2-[2-hydroxy-3-methyl-2-(propan-2-yl)butanoyl]-1-phenylhydrazinecarboxylate
methyl N-[(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)amino]-N-phenylcarbamate
N'-(2-Hydroxy-2-isopropyl-3-methyl-butyryl)-N-phenyl-hydrazinecarboxylic acid methyl ester

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

ZINC01921329 [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: 1.545
    Molar Refractivity: 84.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 25.51
    ACD/KOC (pH 5.5): 353.61
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.49
    ACD/KOC (pH 7.4): 353.32
    Polar Surface Area: 79 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 45.0±3.0 dyne/cm
    Molar Volume: 267.2±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-010  (Modified Grain method)
    Subcooled liquid VP: 8.64E-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):  595.1
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22282 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.227E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -6.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5449
   Biowin2 (Non-Linear Model)     :   0.2151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3276  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2543  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5689
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4867
 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):  1.15E-006 Pa (8.64E-009 mm Hg)
  Log Koa (Koawin est  ): 8.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6 
       Octanol/air (Koa) model:  4.86E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.00388 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.5104 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.719 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    :  86.8
      Log Koc:  1.939 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.114E-019  L/mol-sec
  Kb Half-Life at pH 8: 1.972E+017  years  
  Kb Half-Life at pH 7: 1.972E+018  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.441 (BCF = 2.76)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.756E+005  hours   (1.149E+004 days)
    Half-Life from Model Lake : 3.007E+006  hours   (1.253E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.296           7.44         1000       
   Water     38              900          1000       
   Soil      61.6            1.8e+003     1000       
   Sediment  0.0951          8.1e+003     0          
     Persistence Time: 822 hr

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