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Search term: MF = 'C_{16}H_{23}N_{3}O_{3}S'
ChemSpider 2D Image | N-Cyclohexyl-2-(3,4-dimethoxybenzoyl)hydrazinecarbothioamide | C16H23N3O3S

N-Cyclohexyl-2-(3,4-dimethoxybenzoyl)hydrazinecarbothioamide

  • Molecular FormulaC16H23N3O3S
  • Average mass337.437 Da
  • Monoisotopic mass337.146027 Da
  • ChemSpider ID761024

More details:

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

Benzoic acid, 3,4-dimethoxy-, 2-[(cyclohexylamino)thioxomethyl]hydrazide [ACD/Index Name]
N-Cyclohexyl-2-(3,4-dimethoxybenzoyl)hydrazincarbothioamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-(3,4-dimethoxybenzoyl)hydrazinecarbothioamide [ACD/IUPAC Name]
N-Cyclohexyl-2-(3,4-diméthoxybenzoyl)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
(3,4-dimethoxyphenyl)-N-{[(cyclohexylamino)thioxomethyl]amino}carboxamide
1-cyclohexyl-3-(veratroylamino)thiourea
1-cyclohexyl-3-[(3,4-dimethoxybenzoyl)amino]thiourea
MFCD00708383
N-[(cyclohexylcarbamothioyl)amino]-3,4-dimethoxybenzamide

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

MLS000578739 [DBID]
SMR000186232 [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: 1.596
    Molar Refractivity: 92.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 1.95
    ACD/BCF (pH 5.5): 18.00
    ACD/KOC (pH 5.5): 275.54
    ACD/LogD (pH 7.4): 1.95
    ACD/BCF (pH 7.4): 17.63
    ACD/KOC (pH 7.4): 269.85
    Polar Surface Area: 104 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 56.4±5.0 dyne/cm
    Molar Volume: 272.3±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-010  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  49
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  124.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.91E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.178E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -12.617  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0609
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2830  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7206  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0111
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3818
 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):  1.96E-006 Pa (1.47E-008 mm Hg)
  Log Koa (Koawin est  ): 15.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53 
       Octanol/air (Koa) model:  361 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.4768 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.696 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  136.6
      Log Koc:  2.135 

 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 = 1.263 (BCF = 18.33)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.91E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.82E+011  hours   (7.583E+009 days)
    Half-Life from Model Lake : 1.985E+012  hours   (8.272E+010 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       4.22e-006       1.39         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

    Click to predict properties on the Chemicalize site


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