ChemSpider 2D Image | 1-Cyclopropyl-3-(2,4-dimethylphenyl)thiourea | C12H16N2S

1-Cyclopropyl-3-(2,4-dimethylphenyl)thiourea

  • Molecular FormulaC12H16N2S
  • Average mass220.334 Da
  • Monoisotopic mass220.103424 Da
  • ChemSpider ID2191289

More details:

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

1-Cyclopropyl-3-(2,4-dimethylphenyl)thioharnstoff [German] [ACD/IUPAC Name]
1-Cyclopropyl-3-(2,4-dimethylphenyl)thiourea [ACD/IUPAC Name]
1-Cyclopropyl-3-(2,4-diméthylphényl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-cyclopropyl-N'-(2,4-dimethylphenyl)- [ACD/Index Name]
[(2,4-dimethylphenyl)amino](cyclopropylamino)methane-1-thione
1-Cyclopropyl-3-(2,4-dimethyl-phenyl)-thiourea
3-cyclopropyl-1-(2,4-dimethylphenyl)thiourea
433254-09-2 [RN]
N-cyclopropyl-N'-(2,4-dimethylphenyl)thiourea

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

ZINC04682524 [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: 320.2±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.2±3.0 kJ/mol
    Flash Point: 147.4±30.7 °C
    Index of Refraction: 1.620
    Molar Refractivity: 66.9±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): 2.25
    ACD/BCF (pH 5.5): 30.11
    ACD/KOC (pH 5.5): 398.15
    ACD/LogD (pH 7.4): 2.25
    ACD/BCF (pH 7.4): 30.11
    ACD/KOC (pH 7.4): 398.14
    Polar Surface Area: 56 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 52.4±5.0 dyne/cm
    Molar Volume: 190.3±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00022 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):  521.9
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.015 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.572E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -5.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9621
   Biowin2 (Non-Linear Model)     :   0.9765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5083  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3427
   Biowin6 (MITI Non-Linear Model):   0.1637
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9622
 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):  0.0293 Pa (0.00022 mm Hg)
  Log Koa (Koawin est  ): 8.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000102 
       Octanol/air (Koa) model:  6.78E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00368 
       Mackay model           :  0.00812 
       Octanol/air (Koa) model:  0.00539 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.9777 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.003 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0059 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.08
      Log Koc:  1.725 

 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 = 1.848 (BCF = 70.4)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4803  hours   (200.1 days)
    Half-Life from Model Lake : 5.252E+004  hours   (2188 days)

 Removal In Wastewater Treatment:
    Total removal:               9.39  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0847          2.01         1000       
   Water     18.2            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.843           8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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