ChemSpider 2D Image | 4-[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]phenol | C12H12N2OS

4-[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]phenol

  • Molecular FormulaC12H12N2OS
  • Average mass232.301 Da
  • Monoisotopic mass232.067032 Da
  • ChemSpider ID2017978

More details:

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

107718-34-3 [RN]
4-[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]phenol [ACD/IUPAC Name]
4-[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]phenol [German] [ACD/IUPAC Name]
4-[(4,6-Diméthyl-2-pyrimidinyl)sulfanyl]phénol [French] [ACD/IUPAC Name]
4-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]phenol
Phenol, 4-[(4,6-dimethyl-2-pyrimidinyl)thio]- [ACD/Index Name]
4-((4,6-dimethylpyrimidin-2-yl)thio)phenol
4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenol
4-(4,6-dimethylpyrimidin-2-ylthio)phenol
4-[(4,6-dimethyl-2-pyrimidinyl)thio]phenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00203057 [DBID]
Peakdale1_000023 [DBID]
PubChem Substance ID 24884288 [DBID]
ZINC00154228 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 458.0±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 230.8±29.3 °C
Index of Refraction: 1.656
Molar Refractivity: 65.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 48.95
ACD/KOC (pH 5.5): 563.69
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 46.90
ACD/KOC (pH 7.4): 540.06
Polar Surface Area: 71 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 66.9±5.0 dyne/cm
Molar Volume: 179.3±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-007  (Modified Grain method)
    Subcooled liquid VP: 9.04E-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):  412.3
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.017 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.870E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -8.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8621
   Biowin2 (Non-Linear Model)     :   0.8548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5925  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4152  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2093
   Biowin6 (MITI Non-Linear Model):   0.0775
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3039
 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):  0.00121 Pa (9.04E-006 mm Hg)
  Log Koa (Koawin est  ): 11.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00249 
       Octanol/air (Koa) model:  0.0507 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0825 
       Mackay model           :  0.166 
       Octanol/air (Koa) model:  0.802 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9860 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.142 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5200
      Log Koc:  3.716 

 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 = 1.496 (BCF = 31.34)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  8.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.065E+007  hours   (4.437E+005 days)
    Half-Life from Model Lake : 1.162E+008  hours   (4.84E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       0.000722        8.28         1000       
   Water     13.5            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.222           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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