ChemSpider 2D Image | 2-[(4-Nitrobenzyl)sulfanyl]-3-propyl-6-(trifluoromethyl)-4(3H)-pyrimidinone | C15H14F3N3O3S

2-[(4-Nitrobenzyl)sulfanyl]-3-propyl-6-(trifluoromethyl)-4(3H)-pyrimidinone

  • Molecular FormulaC15H14F3N3O3S
  • Average mass373.350 Da
  • Monoisotopic mass373.070801 Da
  • ChemSpider ID1214184

More details:

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

2-[(4-Nitrobenzyl)sulfanyl]-3-propyl-6-(trifluormethyl)-4(3H)-pyrimidinon [German] [ACD/IUPAC Name]
2-[(4-Nitrobenzyl)sulfanyl]-3-propyl-6-(trifluoromethyl)-4(3H)-pyrimidinone [ACD/IUPAC Name]
2-[(4-Nitrobenzyl)sulfanyl]-3-propyl-6-(trifluorométhyl)-4(3H)-pyrimidinone [French] [ACD/IUPAC Name]
4(3H)-Pyrimidinone, 2-[[(4-nitrophenyl)methyl]thio]-3-propyl-6-(trifluoromethyl)- [ACD/Index Name]
2-{[(4-nitrophenyl)methyl]sulfanyl}-3-propyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
860609-27-4 [RN]
MFCD04124030 [MDL number]

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

ZINC01383396 [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: 441.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.9±3.0 kJ/mol
    Flash Point: 221.1±31.5 °C
    Index of Refraction: 1.583
    Molar Refractivity: 87.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.37
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 438.89
    ACD/KOC (pH 5.5): 2710.19
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 438.89
    ACD/KOC (pH 7.4): 2710.19
    Polar Surface Area: 104 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 46.5±7.0 dyne/cm
    Molar Volume: 262.9±7.0 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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-009  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  0.6004
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.51269 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.61E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.661E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -11.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0455
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6374  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1317  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3248
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4360
 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):  1.87E-005 Pa (1.4E-007 mm Hg)
  Log Koa (Koawin est  ): 15.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.161 
       Octanol/air (Koa) model:  752 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.853 
       Mackay model           :  0.928 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.4862 E-12 cm3/molecule-sec
      Half-Life =     0.363 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.353 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.456E+005
      Log Koc:  5.163 

 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 = 2.439 (BCF = 274.9)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  9.61E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.177E+010  hours   (4.905E+008 days)
    Half-Life from Model Lake : 1.284E+011  hours   (5.351E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       1.5e-006        8.25         1000       
   Water     3.97            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  2.1             3.89e+004    0          
     Persistence Time: 8.18e+003 hr

    Click to predict properties on the Chemicalize site


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