ChemSpider 2D Image | MFCD00125601 | C17H20N2S

MFCD00125601

  • Molecular FormulaC17H20N2S
  • Average mass284.419 Da
  • Monoisotopic mass284.134705 Da
  • ChemSpider ID2012881

More details:

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

1,3-Bis(2,4-dimethylphenyl)thioharnstoff [German] [ACD/IUPAC Name]
1,3-Bis(2,4-dimethylphenyl)thiourea [ACD/IUPAC Name]
1,3-Bis(2,4-diméthylphényl)thiourée [French] [ACD/IUPAC Name]
MFCD00125601
N,N'-bis(2,4-dimethylphenyl)thiourea
N,N'-di(2,4-dimethylphenyl)thiourea
Thiourea, N,N'-bis(2,4-dimethylphenyl)- [ACD/Index Name]
1,3-Bis-(2,4-dimethyl-phenyl)-thiourea
93623-54-2 [RN]
AC1MBTDU
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00093908 [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: 395.2±52.0 °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: 192.8±30.7 °C
    Index of Refraction: 1.679
    Molar Refractivity: 91.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 4.66
    ACD/BCF (pH 5.5): 2036.53
    ACD/KOC (pH 5.5): 8130.19
    ACD/LogD (pH 7.4): 4.66
    ACD/BCF (pH 7.4): 2036.36
    ACD/KOC (pH 7.4): 8129.52
    Polar Surface Area: 56 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 242.8±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-007  (Modified Grain method)
    Subcooled liquid VP: 4.41E-006 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):  0.3677
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00047717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.13E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.842E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -5.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0410
   Biowin2 (Non-Linear Model)     :   0.9815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2170  (months      )
   Biowin4 (Primary Survey Model) :   3.3687  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2078
   Biowin6 (MITI Non-Linear Model):   0.0547
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7915
 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):  0.000588 Pa (4.41E-006 mm Hg)
  Log Koa (Koawin est  ): 10.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0051 
       Octanol/air (Koa) model:  0.0211 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.156 
       Mackay model           :  0.29 
       Octanol/air (Koa) model:  0.628 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.7505 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.997 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5919
      Log Koc:  3.772 

 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 = 3.460 (BCF = 2885)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.385E+004  hours   (577.1 days)
    Half-Life from Model Lake : 1.512E+005  hours   (6301 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.0298          1.99         1000       
   Water     5.9             1.44e+003    1000       
   Soil      52.4            2.88e+003    1000       
   Sediment  41.6            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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