ChemSpider 2D Image | 2-({2-[(4-Methylphenyl)sulfanyl]ethyl}sulfanyl)pyrimidine | C13H14N2S2

2-({2-[(4-Methylphenyl)sulfanyl]ethyl}sulfanyl)pyrimidine

  • Molecular FormulaC13H14N2S2
  • Average mass262.394 Da
  • Monoisotopic mass262.059845 Da
  • ChemSpider ID2221868

More details:

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

2-({2-[(4-Methylphenyl)sulfanyl]ethyl}sulfanyl)pyrimidin [German] [ACD/IUPAC Name]
2-({2-[(4-Methylphenyl)sulfanyl]ethyl}sulfanyl)pyrimidine [ACD/IUPAC Name]
2-({2-[(4-Méthylphényl)sulfanyl]éthyl}sulfanyl)pyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 2-[[2-[(4-methylphenyl)thio]ethyl]thio]- [ACD/Index Name]
2-({2-[(4-methylphenyl)thio]ethyl}thio)pyrimidine

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

ZINC05013353 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 410.1±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 201.9±24.0 °C
Index of Refraction: 1.642
Molar Refractivity: 77.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 375.73
ACD/KOC (pH 5.5): 2424.96
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 375.74
ACD/KOC (pH 7.4): 2424.97
Polar Surface Area: 76 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 59.6±5.0 dyne/cm
Molar Volume: 213.0±5.0 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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-006  (Modified Grain method)
    Subcooled liquid VP: 2.16E-005 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):  9.758
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.968 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.953E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -6.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6773
   Biowin2 (Non-Linear Model)     :   0.4650
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5445  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4006  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1294
   Biowin6 (MITI Non-Linear Model):   0.0456
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1517
 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):  0.00288 Pa (2.16E-005 mm Hg)
  Log Koa (Koawin est  ): 10.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00104 
       Octanol/air (Koa) model:  0.00443 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0363 
       Mackay model           :  0.0769 
       Octanol/air (Koa) model:  0.261 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.9503 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.672 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0566 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.244E+004
      Log Koc:  4.095 

 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 = 2.289 (BCF = 194.7)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.208E+004  hours   (3837 days)
    Half-Life from Model Lake : 1.005E+006  hours   (4.186E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.0608          7.34         1000       
   Water     12.4            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  2.21            8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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