ChemSpider 2D Image | 1-(3-Acetylphenyl)thiourea | C9H10N2OS

1-(3-Acetylphenyl)thiourea

  • Molecular FormulaC9H10N2OS
  • Average mass194.253 Da
  • Monoisotopic mass194.051376 Da
  • ChemSpider ID2016960

More details:

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

1-(3-Acetylphenyl)-2-thiourea
1-(3-Acetylphenyl)thioharnstoff [German] [ACD/IUPAC Name]
1-(3-Acetylphenyl)thiourea [ACD/IUPAC Name]
1-(3-Acétylphényl)thiourée [French] [ACD/IUPAC Name]
86801-04-9 [RN]
MFCD00041170 [MDL number]
Thiourea, N-(3-acetylphenyl)- [ACD/Index Name]
(3-acetylphenyl)thiourea
[86801-04-9] [RN]
3'-(Carbamothioylamino)acetophenone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02390132 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 347.8±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.2±3.0 kJ/mol
    Flash Point: 164.1±28.4 °C
    Index of Refraction: 1.686
    Molar Refractivity: 56.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.53
    ACD/LogD (pH 5.5): 0.63
    ACD/BCF (pH 5.5): 1.79
    ACD/KOC (pH 5.5): 52.73
    ACD/LogD (pH 7.4): 0.63
    ACD/BCF (pH 7.4): 1.79
    ACD/KOC (pH 7.4): 52.73
    Polar Surface Area: 87 Å2
    Polarizability: 22.5±0.5 10-24cm3
    Surface Tension: 67.2±3.0 dyne/cm
    Molar Volume: 149.1±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000293 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):  1.375e+005
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  624.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.692E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -8.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8720
   Biowin2 (Non-Linear Model)     :   0.9233
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6932  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7507  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4119
   Biowin6 (MITI Non-Linear Model):   0.2967
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5850
 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):  0.0391 Pa (0.000293 mm Hg)
  Log Koa (Koawin est  ): 8.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68E-005 
       Octanol/air (Koa) model:  0.000161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00277 
       Mackay model           :  0.00611 
       Octanol/air (Koa) model:  0.0127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.0824 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.284 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00444 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.132E+006  hours   (2.138E+005 days)
    Half-Life from Model Lake : 5.599E+007  hours   (2.333E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00215         6.57         1000       
   Water     43.8            900          1000       
   Soil      56.2            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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