ChemSpider 2D Image | N-(4-Isopropyl-3-methylphenyl)-1-methylhydrazinecarbothioamide | C12H19N3S

N-(4-Isopropyl-3-methylphenyl)-1-methylhydrazinecarbothioamide

  • Molecular FormulaC12H19N3S
  • Average mass237.364 Da
  • Monoisotopic mass237.129974 Da
  • ChemSpider ID2716466

More details:

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

1-Methyl-N-[3-methyl-4-(1-methylethyl)phenyl]hydrazinecarbothioamide
946386-73-8 [RN]
Hydrazinecarbothioamide, 1-methyl-N-[3-methyl-4-(1-methylethyl)phenyl]- [ACD/Index Name]
N-(4-Isopropyl-3-methylphenyl)-1-methylhydrazincarbothioamid [German] [ACD/IUPAC Name]
N-(4-Isopropyl-3-methylphenyl)-1-methylhydrazinecarbothioamide [ACD/IUPAC Name]
N-(4-Isopropyl-3-méthylphényl)-1-méthylhydrazinecarbothioamide [French] [ACD/IUPAC Name]
(aminomethylamino){[3-methyl-4-(methylethyl)phenyl]amino}methane-1-thione
3-AMINO-1-(4-ISOPROPYL-3-METHYLPHENYL)-3-METHYLTHIOUREA
3-amino-3-methyl-1-[3-methyl-4-(propan-2-yl)phenyl]thiourea
MFCD00170273 [MDL number]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 337.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.1±3.0 kJ/mol
Flash Point: 157.8±30.7 °C
Index of Refraction: 1.632
Molar Refractivity: 74.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 36.02
ACD/KOC (pH 5.5): 452.63
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 36.02
ACD/KOC (pH 7.4): 452.66
Polar Surface Area: 73 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 207.7±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000117 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):  247.3
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  141.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.389E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -7.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9540
   Biowin2 (Non-Linear Model)     :   0.9702
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4707  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5736  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1828
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7099
 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):  0.0156 Pa (0.000117 mm Hg)
  Log Koa (Koawin est  ): 9.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000192 
       Octanol/air (Koa) model:  0.000877 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0069 
       Mackay model           :  0.0152 
       Octanol/air (Koa) model:  0.0656 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.6862 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.932 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.011 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  366.4
      Log Koc:  2.564 

 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 = 1.148 (BCF = 14.08)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.244E+005  hours   (2.185E+004 days)
    Half-Life from Model Lake : 5.721E+006  hours   (2.384E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       0.0127          1.86         1000       
   Water     18              900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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