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Search term: MF = 'C_{18}H_{18}FN_{3}O_{4}S'
ChemSpider 2D Image | 3-Butoxy-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide | C18H18FN3O4S

3-Butoxy-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide

  • Molecular FormulaC18H18FN3O4S
  • Average mass391.417 Da
  • Monoisotopic mass391.100189 Da
  • ChemSpider ID1365941

More details:

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

3-Butoxy-N-[(2-fluor-5-nitrophenyl)carbamothioyl]benzamid [German] [ACD/IUPAC Name]
3-Butoxy-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide [ACD/IUPAC Name]
3-Butoxy-N-[(2-fluoro-5-nitrophényl)carbamothioyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-butoxy-N-[[(2-fluoro-5-nitrophenyl)amino]thioxomethyl]- [ACD/Index Name]
1-(3-Butoxy-benzoyl)-3-(2-fluoro-5-nitro-phenyl)-thiourea
3-(3-BUTOXYBENZOYL)-1-(2-FLUORO-5-NITROPHENYL)THIOUREA
364743-29-3 [RN]
3-butoxy-N-{[(2-fluoro-5-nitrophenyl)amino]carbonothioyl}benzamide
AB00120444-01
AC1LW6B0
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-648/40682863 [DBID]
ZINC02053740 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.637
    Molar Refractivity: 103.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.73
    ACD/LogD (pH 5.5): 3.61
    ACD/BCF (pH 5.5): 324.48
    ACD/KOC (pH 5.5): 2181.29
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 258.72
    ACD/KOC (pH 7.4): 1739.20
    Polar Surface Area: 128 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 59.3±3.0 dyne/cm
    Molar Volume: 288.2±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-012  (Modified Grain method)
    Subcooled liquid VP: 6.92E-010 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):  0.06977
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0024298 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.303E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -11.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1068
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8895  (months      )
   Biowin4 (Primary Survey Model) :   3.9451  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0321
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3231
 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):  9.23E-008 Pa (6.92E-010 mm Hg)
  Log Koa (Koawin est  ): 16.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.5 
       Octanol/air (Koa) model:  1.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.1669 E-12 cm3/molecule-sec
      Half-Life =     0.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.557 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1352
      Log Koc:  3.131 

 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 = 3.182 (BCF = 1520)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.254E+010  hours   (1.356E+009 days)
    Half-Life from Model Lake :  3.55E+011  hours   (1.479E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       0.000283        9.11         1000       
   Water     6               1.44e+003    1000       
   Soil      74              2.88e+003    1000       
   Sediment  20              1.3e+004     0          
     Persistence Time: 3.55e+003 hr

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