ChemSpider 2D Image | N-Cyclohexyl-2-(2-methyl-3-furoyl)hydrazinecarbothioamide | C13H19N3O2S

N-Cyclohexyl-2-(2-methyl-3-furoyl)hydrazinecarbothioamide

  • Molecular FormulaC13H19N3O2S
  • Average mass281.374 Da
  • Monoisotopic mass281.119812 Da
  • ChemSpider ID1035420

More details:

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

3-Furancarboxylic acid, 2-methyl-, 2-[(cyclohexylamino)thioxomethyl]hydrazide [ACD/Index Name]
N-Cyclohexyl-2-(2-methyl-3-furoyl)hydrazincarbothioamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-(2-methyl-3-furoyl)hydrazinecarbothioamide [ACD/IUPAC Name]
N-Cyclohexyl-2-(2-méthyl-3-furoyl)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
1-cyclohexyl-3-[(2-methylfuran-3-carbonyl)amino]thiourea
438230-31-0 [RN]
AC1LO1LU
AGN-PC-0K2C1J
AKOS003294014
MCULE-2083199137
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41171969 [DBID]
ZINC00445862 [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: 1.595
    Molar Refractivity: 77.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.57
    ACD/LogD (pH 5.5): 1.65
    ACD/BCF (pH 5.5): 10.59
    ACD/KOC (pH 5.5): 188.38
    ACD/LogD (pH 7.4): 1.63
    ACD/BCF (pH 7.4): 10.19
    ACD/KOC (pH 7.4): 181.38
    Polar Surface Area: 98 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 56.9±5.0 dyne/cm
    Molar Volume: 226.7±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.68E-009  (Modified Grain method)
    Subcooled liquid VP: 3.73E-007 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):  61.26
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1526.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.037E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -10.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8784
   Biowin2 (Non-Linear Model)     :   0.9073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4483  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2023
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8550
 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):  4.97E-005 Pa (3.73E-007 mm Hg)
  Log Koa (Koawin est  ): 12.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0603 
       Octanol/air (Koa) model:  2.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.685 
       Mackay model           :  0.828 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.2549 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.757 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  236.7
      Log Koc:  2.374 

 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 = 1.473 (BCF = 29.7)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.28E+008  hours   (2.2E+007 days)
    Half-Life from Model Lake :  5.76E+009  hours   (2.4E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       5.87e-005       1.22         1000       
   Water     13.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.211           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

    Click to predict properties on the Chemicalize site


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