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Search term: MF = 'C_{15}H_{12}FN_{3}O_{3}S'
ChemSpider 2D Image | 3-(2-fluoro-5-nitrophenyl)-1-(2-phenylacetyl)thiourea | C15H12FN3O3S

3-(2-fluoro-5-nitrophenyl)-1-(2-phenylacetyl)thiourea

  • Molecular FormulaC15H12FN3O3S
  • Average mass333.337 Da
  • Monoisotopic mass333.058350 Da
  • ChemSpider ID772735

More details:

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

3-(2-fluoro-5-nitrophenyl)-1-(2-phenylacetyl)thiourea
Benzeneacetamide, N-[[(2-fluoro-5-nitrophenyl)amino]thioxomethyl]- [ACD/Index Name]
N-[(2-Fluor-5-nitrophenyl)carbamothioyl]-2-phenylacetamid [German] [ACD/IUPAC Name]
N-[(2-Fluoro-5-nitrophenyl)carbamothioyl]-2-phenylacetamide [ACD/IUPAC Name]
N-[(2-Fluoro-5-nitrophényl)carbamothioyl]-2-phénylacétamide [French] [ACD/IUPAC Name]
1-(2-FLUORO-5-NITROPHENYL)-3-(2-PHENYLACETYL)THIOUREA
1-(2-Fluoro-5-nitro-phenyl)-3-phenylacetyl-thiourea
356077-31-1 [RN]
N-{[(2-fluoro-5-nitrophenyl)amino]carbonothioyl}-2-phenylacetamide

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

ZINC00456216 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.683
    Molar Refractivity: 87.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.99
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 59.83
    ACD/KOC (pH 5.5): 650.76
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 56.38
    ACD/KOC (pH 7.4): 613.27
    Polar Surface Area: 119 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 68.3±3.0 dyne/cm
    Molar Volume: 229.6±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.09E-011  (Modified Grain method)
    Subcooled liquid VP: 1.1E-008 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):  4.879
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18589 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.172E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -11.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0769
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7247  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6191  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1864
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1808
 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):  1.47E-006 Pa (1.1E-008 mm Hg)
  Log Koa (Koawin est  ): 14.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05 
       Octanol/air (Koa) model:  111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3037 E-12 cm3/molecule-sec
      Half-Life =     0.869 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.432 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1339
      Log Koc:  3.127 

 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 = 1.837 (BCF = 68.72)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.018E+010  hours   (4.242E+008 days)
    Half-Life from Model Lake : 1.111E+011  hours   (4.627E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       2.34e-005       20.9         1000       
   Water     5.42            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.329           3.89e+004    0          
     Persistence Time: 7.21e+003 hr

    Click to predict properties on the Chemicalize site


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