ChemSpider 2D Image | 4-(4-Nitrophenyl)pyrimidine-2-thiol | C10H7N3O2S

4-(4-Nitrophenyl)pyrimidine-2-thiol

  • Molecular FormulaC10H7N3O2S
  • Average mass233.247 Da
  • Monoisotopic mass233.025894 Da
  • ChemSpider ID14022508

More details:

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

155957-44-1 [RN]
2(1H)-Pyrimidinethione, 4-(4-nitrophenyl)- [ACD/Index Name]
2-pyrimidinethiol, 4-(4-nitrophenyl)-
4-(4-Nitrophenyl)-2(1H)-pyrimidinethione [ACD/IUPAC Name]
4-(4-Nitrophényl)-2(1H)-pyrimidinethione [French] [ACD/IUPAC Name]
4-(4-Nitrophenyl)-2(1H)-pyrimidinthion [German] [ACD/IUPAC Name]
4-(4-Nitrophenyl)pyrimidine-2-thiol
6-(4-Nitrophenyl)-2(1H)-pyrimidinethione
4-(4-Nitro-phenyl)-pyrimidine-2-thiol
6-(4-Nitrophenyl)-1,2-dihydropyrimidine-2-thione
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 398.6±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 194.9±28.4 °C
Index of Refraction: 1.711
Molar Refractivity: 62.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 8.03
ACD/KOC (pH 5.5): 130.18
ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.84
Polar Surface Area: 102 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 59.5±7.0 dyne/cm
Molar Volume: 160.1±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.63E-008  (Modified Grain method)
    Subcooled liquid VP: 2.45E-006 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):  16.61
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1314 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.45E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.225E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -5.579  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5416
   Biowin2 (Non-Linear Model)     :   0.4699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4599  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6083  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0025
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4746
 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):  0.000327 Pa (2.45E-006 mm Hg)
  Log Koa (Koawin est  ): 8.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00918 
       Octanol/air (Koa) model:  0.000204 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.249 
       Mackay model           :  0.424 
       Octanol/air (Koa) model:  0.016 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.3769 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.318 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): 0.336 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  696.3
      Log Koc:  2.843 

 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 = 1.874 (BCF = 74.9)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  6.45E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.386E+004  hours   (577.7 days)
    Half-Life from Model Lake : 1.514E+005  hours   (6308 days)

 Removal In Wastewater Treatment:
    Total removal:               9.88  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       0.0938          2.59         1000       
   Water     17.3            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.859           8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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