ChemSpider 2D Image | 2-[(2-Fluorobenzyl)sulfanyl]-4,6-dimethylpyrimidine | C13H13FN2S

2-[(2-Fluorobenzyl)sulfanyl]-4,6-dimethylpyrimidine

  • Molecular FormulaC13H13FN2S
  • Average mass248.319 Da
  • Monoisotopic mass248.078354 Da
  • ChemSpider ID760275

More details:

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

2-[(2-Fluorbenzyl)sulfanyl]-4,6-dimethylpyrimidin [German] [ACD/IUPAC Name]
2-[(2-Fluorobenzyl)sulfanyl]-4,6-dimethylpyrimidine [ACD/IUPAC Name]
2-[(2-Fluorobenzyl)sulfanyl]-4,6-diméthylpyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 2-[[(2-fluorophenyl)methyl]thio]-4,6-dimethyl- [ACD/Index Name]
2-[(2-fluorobenzyl)thio]-4,6-dimethylpyrimidine
2-[(2-fluorophenyl)methylthio]-4,6-dimethylpyrimidine
5509-73-9 [RN]
55536-95-3 [RN]

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

ZINC00436571 [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: 378.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 182.8±24.6 °C
Index of Refraction: 1.595
Molar Refractivity: 69.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 204.25
ACD/KOC (pH 5.5): 1567.50
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 204.27
ACD/KOC (pH 7.4): 1567.68
Polar Surface Area: 51 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 51.7±5.0 dyne/cm
Molar Volume: 203.2±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000156 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):  7.841
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.709 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.626E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -4.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0713
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0938  (months      )
   Biowin4 (Primary Survey Model) :   3.3659  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0591
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3919
 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):  0.0208 Pa (0.000156 mm Hg)
  Log Koa (Koawin est  ): 8.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000144 
       Octanol/air (Koa) model:  0.000195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00518 
       Mackay model           :  0.0114 
       Octanol/air (Koa) model:  0.0153 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.6386 E-12 cm3/molecule-sec
      Half-Life =     0.518 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.219 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00829 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9791
      Log Koc:  3.991 

 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 = 2.446 (BCF = 279)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2430  hours   (101.2 days)
    Half-Life from Model Lake : 2.664E+004  hours   (1110 days)

 Removal In Wastewater Treatment:
    Total removal:              34.35  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.253           12.4         1000       
   Water     12.5            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  4.67            1.3e+004     0          
     Persistence Time: 1.81e+003 hr

Click to predict properties on the Chemicalize site


Advertisement