ChemSpider 2D Image | (2E)-2-(3-Methylcyclohexylidene)-N-(3-methylphenyl)hydrazinecarbothioamide | C15H21N3S

(2E)-2-(3-Methylcyclohexylidene)-N-(3-methylphenyl)hydrazinecarbothioamide

  • Molecular FormulaC15H21N3S
  • Average mass275.412 Da
  • Monoisotopic mass275.145630 Da
  • ChemSpider ID4868564
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-(3-Methylcyclohexyliden)-N-(3-methylphenyl)hydrazincarbothioamid [German] [ACD/IUPAC Name]
(2E)-2-(3-Methylcyclohexylidene)-N-(3-methylphenyl)hydrazinecarbothioamide [ACD/IUPAC Name]
(2E)-2-(3-Méthylcyclohexylidène)-N-(3-méthylphényl)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2-(3-methylcyclohexylidene)-N-(3-methylphenyl)-, (2E)- [ACD/Index Name]
(1E)-3-methylcyclohexan-1-one N-(3-methylphenyl)thiosemicarbazone
{[(3-methylcyclohexylidene)azamethyl]amino}[(3-methylphenyl)amino]methane-1-thione
1-[(E)-(3-methylcyclohexylidene)amino]-3-(3-methylphenyl)thiourea
1-{[(1E)-3-METHYLCYCLOHEXYLIDENE]AMINO}-3-(3-METHYLPHENYL)THIOUREA
2-(3-methylcyclohexylidene)-N-(3-methylphenyl)-1-hydrazinecarbothioamide
304668-74-4 [RN]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 394.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 192.4±25.9 °C
Index of Refraction: 1.611
Molar Refractivity: 82.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 401.67
ACD/KOC (pH 5.5): 2543.51
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 401.44
ACD/KOC (pH 7.4): 2542.07
Polar Surface Area: 69 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 39.5±7.0 dyne/cm
Molar Volume: 238.2±7.0 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) =  6.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.39E-007  (Modified Grain method)
    Subcooled liquid VP: 1.19E-005 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):  0.04674
       log Kow used: 6.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.077977 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.21E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.730E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.51  (KowWin est)
  Log Kaw used:  -4.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8812
   Biowin2 (Non-Linear Model)     :   0.9142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4615  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5873  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1855
   Biowin6 (MITI Non-Linear Model):   0.0514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0055
 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):  0.00159 Pa (1.19E-005 mm Hg)
  Log Koa (Koawin est  ): 11.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00189 
       Octanol/air (Koa) model:  0.0313 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0639 
       Mackay model           :  0.131 
       Octanol/air (Koa) model:  0.714 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.2533 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.700 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3994
      Log Koc:  3.601 

 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 = 4.314 (BCF = 2.062e+004)
       log Kow used: 6.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.21E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1566  hours   (65.26 days)
    Half-Life from Model Lake : 1.723E+004  hours   (717.8 days)

 Removal In Wastewater Treatment:
    Total removal:              93.45  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.67  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       0.0229          1.4          1000       
   Water     2.65            900          1000       
   Soil      30.7            1.8e+003     1000       
   Sediment  66.6            8.1e+003     0          
     Persistence Time: 2.85e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement