ChemSpider 2D Image | N'-[2-Hydroxy-5-methyl-2-(3-methylbutyl)hexanoyl]-5-methyl-N-phenyl-3-thiophenecarbohydrazide | C24H34N2O3S

N'-[2-Hydroxy-5-methyl-2-(3-methylbutyl)hexanoyl]-5-methyl-N-phenyl-3-thiophenecarbohydrazide

  • Molecular FormulaC24H34N2O3S
  • Average mass430.603 Da
  • Monoisotopic mass430.229004 Da
  • ChemSpider ID2373371

More details:

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

3-Thiophenecarboxylic acid, 5-methyl-, 2-[2-hydroxy-5-methyl-2-(3-methylbutyl)-1-oxohexyl]-1-phenylhydrazide [ACD/Index Name]
N'-[2-Hydroxy-5-methyl-2-(3-methylbutyl)hexanoyl]-5-methyl-N-phenyl-3-thiophencarbohydrazid [German] [ACD/IUPAC Name]
N'-[2-Hydroxy-5-methyl-2-(3-methylbutyl)hexanoyl]-5-methyl-N-phenyl-3-thiophenecarbohydrazide [ACD/IUPAC Name]
N'-[2-Hydroxy-5-méthyl-2-(3-méthylbutyl)hexanoyl]-5-méthyl-N-phényl-3-thiophènecarbohydrazide [French] [ACD/IUPAC Name]
332030-37-2 [RN]
AC1MJXCT
AGN-PC-0KPI1Y
MCULE-6647471317
MolPort-001-902-161
N'-(2-hydroxy-2-isopentyl-5-methylhexanoyl)-5-methyl-N-phenyl-3-thiophenecarbohydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12242034 [DBID]
BAS 00834783 [DBID]
ZINC04852212 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.573
    Molar Refractivity: 124.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.10
    ACD/LogD (pH 5.5): 4.93
    ACD/BCF (pH 5.5): 3280.39
    ACD/KOC (pH 5.5): 11436.42
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 3272.38
    ACD/KOC (pH 7.4): 11408.48
    Polar Surface Area: 98 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 378.4±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-016  (Modified Grain method)
    Subcooled liquid VP: 1.53E-013 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):  0.033
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.618 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.246E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -7.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5414
   Biowin2 (Non-Linear Model)     :   0.0792
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9826  (months      )
   Biowin4 (Primary Survey Model) :   3.0094  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6773
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8658
 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):  2.04E-011 Pa (1.53E-013 mm Hg)
  Log Koa (Koawin est  ): 13.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E+005 
       Octanol/air (Koa) model:  6.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.9075 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.796 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6661
      Log Koc:  3.824 

 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 = 3.607 (BCF = 4044)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.123E+006  hours   (1.301E+005 days)
    Half-Life from Model Lake : 3.407E+007  hours   (1.42E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       0.0614          5.59         1000       
   Water     4.6             1.44e+003    1000       
   Soil      48.6            2.88e+003    1000       
   Sediment  46.7            1.3e+004     0          
     Persistence Time: 3.31e+003 hr

    Click to predict properties on the Chemicalize site


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