ChemSpider 2D Image | N-Cyclohexyl-2-(2,4,5-trimethoxybenzoyl)hydrazinecarbothioamide | C17H25N3O4S

N-Cyclohexyl-2-(2,4,5-trimethoxybenzoyl)hydrazinecarbothioamide

  • Molecular FormulaC17H25N3O4S
  • Average mass367.463 Da
  • Monoisotopic mass367.156586 Da
  • ChemSpider ID1086235

More details:

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

Benzoic acid, 2,4,5-trimethoxy-, 2-[(cyclohexylamino)thioxomethyl]hydrazide [ACD/Index Name]
N-Cyclohexyl-2-(2,4,5-trimethoxybenzoyl)hydrazincarbothioamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-(2,4,5-trimethoxybenzoyl)hydrazinecarbothioamide [ACD/IUPAC Name]
N-Cyclohexyl-2-(2,4,5-triméthoxybenzoyl)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
1-cyclohexyl-3-[(2,4,5-trimethoxybenzoyl)amino]thiourea
701287-33-4 [RN]
MFCD04226139
N-{[(cyclohexylamino)thioxomethyl]amino}(2,4,5-trimethoxyphenyl)carboxamide
N-cyclohexyl-2-[(2,4,5-trimethoxyphenyl)carbonyl]hydrazinecarbothioamide

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

MLS000578578 [DBID]
SMR000199758 [DBID]
ZINC01118058 [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: 1.588
    Molar Refractivity: 99.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 2.02
    ACD/BCF (pH 5.5): 20.26
    ACD/KOC (pH 5.5): 299.79
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 18.99
    ACD/KOC (pH 7.4): 280.98
    Polar Surface Area: 113 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 56.1±5.0 dyne/cm
    Molar Volume: 294.1±5.0 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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-011  (Modified Grain method)
    Subcooled liquid VP: 3.67E-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):  78.81
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.732 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.466E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -13.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1785
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1585  (months      )
   Biowin4 (Primary Survey Model) :   3.7544  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0870
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1879
 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):  4.89E-007 Pa (3.67E-009 mm Hg)
  Log Koa (Koawin est  ): 15.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.13 
       Octanol/air (Koa) model:  2.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 355.3577 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.671 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  436.4
      Log Koc:  2.640 

 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 = 0.913 (BCF = 8.193)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.207E+012  hours   (1.336E+011 days)
    Half-Life from Model Lake : 3.498E+013  hours   (1.458E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       8.76e-007       0.722        1000       
   Water     21.1            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.99e+003 hr

    Click to predict properties on the Chemicalize site


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