ChemSpider 2D Image | 1-(3,4-Dihydro-2H-thiochromen-4-yl)-3-(4-methylphenyl)thiourea | C17H18N2S2

1-(3,4-Dihydro-2H-thiochromen-4-yl)-3-(4-methylphenyl)thiourea

  • Molecular FormulaC17H18N2S2
  • Average mass314.468 Da
  • Monoisotopic mass314.091125 Da
  • ChemSpider ID10935679

More details:

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

1-(3,4-Dihydro-2H-thiochromen-4-yl)-3-(4-methylphenyl)thioharnstoff [German] [ACD/IUPAC Name]
1-(3,4-Dihydro-2H-thiochromen-4-yl)-3-(4-methylphenyl)thiourea [ACD/IUPAC Name]
1-(3,4-Dihydro-2H-thiochromén-4-yl)-3-(4-méthylphényl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-(3,4-dihydro-2H-1-benzothiopyran-4-yl)-N'-(4-methylphenyl)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 449.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 225.4±31.5 °C
Index of Refraction: 1.693
Molar Refractivity: 95.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 611.99
ACD/KOC (pH 5.5): 3438.37
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 611.96
ACD/KOC (pH 7.4): 3438.22
Polar Surface Area: 81 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 63.3±5.0 dyne/cm
Molar Volume: 247.6±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-008  (Modified Grain method)
    Subcooled liquid VP: 6.05E-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):  12.65
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013704 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.958E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -7.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8627
   Biowin2 (Non-Linear Model)     :   0.8596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3752  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5309  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0401
   Biowin6 (MITI Non-Linear Model):   0.0250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0739
 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):  8.07E-005 Pa (6.05E-007 mm Hg)
  Log Koa (Koawin est  ): 12.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0372 
       Octanol/air (Koa) model:  0.785 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.573 
       Mackay model           :  0.748 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.1213 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.787 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.661 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.139E+004
      Log Koc:  4.056 

 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 = 2.826 (BCF = 669.3)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.568E+006  hours   (1.487E+005 days)
    Half-Life from Model Lake : 3.892E+007  hours   (1.622E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.00509         1.57         1000       
   Water     10.2            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  9.18            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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