ChemSpider 2D Image | 4-[(2,4-Dichlorobenzyl)sulfanyl]-6-(methoxymethyl)-2-phenylpyrimidine | C19H16Cl2N2OS

4-[(2,4-Dichlorobenzyl)sulfanyl]-6-(methoxymethyl)-2-phenylpyrimidine

  • Molecular FormulaC19H16Cl2N2OS
  • Average mass391.314 Da
  • Monoisotopic mass390.036041 Da
  • ChemSpider ID1218381

More details:

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

4-[(2,4-Dichlorbenzyl)sulfanyl]-6-(methoxymethyl)-2-phenylpyrimidin [German] [ACD/IUPAC Name]
4-[(2,4-Dichlorobenzyl)sulfanyl]-6-(methoxymethyl)-2-phenylpyrimidine [ACD/IUPAC Name]
4-[(2,4-Dichlorobenzyl)sulfanyl]-6-(méthoxyméthyl)-2-phénylpyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 4-[[(2,4-dichlorophenyl)methyl]thio]-6-(methoxymethyl)-2-phenyl- [ACD/Index Name]
{6-[(2,4-dichlorobenzyl)sulfanyl]-2-phenyl-4-pyrimidinyl}methyl methyl ether
339279-22-0 [RN]
4-{[(2,4-dichlorophenyl)methyl]sulfanyl}-6-(methoxymethyl)-2-phenylpyrimidine
MFCD00794799 [MDL number]

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

Bionet1_002801 [DBID]
ZINC01388957 [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: 450.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 68.2±3.0 kJ/mol
    Flash Point: 226.2±28.7 °C
    Index of Refraction: 1.656
    Molar Refractivity: 105.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.84
    ACD/LogD (pH 5.5): 5.55
    ACD/BCF (pH 5.5): 9635.55
    ACD/KOC (pH 5.5): 24731.37
    ACD/LogD (pH 7.4): 5.55
    ACD/BCF (pH 7.4): 9635.57
    ACD/KOC (pH 7.4): 24731.42
    Polar Surface Area: 60 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 63.2±5.0 dyne/cm
    Molar Volume: 285.9±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-010  (Modified Grain method)
    Subcooled liquid VP: 3.22E-008 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):  0.06454
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27834 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.689E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -8.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0229
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9345  (months      )
   Biowin4 (Primary Survey Model) :   2.9476  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4752
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9606
 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):  4.29E-006 Pa (3.22E-008 mm Hg)
  Log Koa (Koawin est  ): 13.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.699 
       Octanol/air (Koa) model:  14.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7761 E-12 cm3/molecule-sec
      Half-Life =     0.432 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.180 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.172E+004
      Log Koc:  4.856 

 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 = 3.565 (BCF = 3670)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.933E+006  hours   (3.305E+005 days)
    Half-Life from Model Lake : 8.654E+007  hours   (3.606E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       0.0151          10.4         1000       
   Water     4.02            1.44e+003    1000       
   Soil      58.8            2.88e+003    1000       
   Sediment  37.2            1.3e+004     0          
     Persistence Time: 4.17e+003 hr

    Click to predict properties on the Chemicalize site


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