ChemSpider 2D Image | 4-[(4-Bromophenyl)sulfanyl]-6-(methoxymethyl)-2-phenylpyrimidine | C18H15BrN2OS

4-[(4-Bromophenyl)sulfanyl]-6-(methoxymethyl)-2-phenylpyrimidine

  • Molecular FormulaC18H15BrN2OS
  • Average mass387.293 Da
  • Monoisotopic mass386.008850 Da
  • ChemSpider ID1218362

More details:

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

4-[(4-Bromophenyl)sulfanyl]-6-(methoxymethyl)-2-phenylpyrimidine [ACD/IUPAC Name]
4-[(4-Bromophényl)sulfanyl]-6-(méthoxyméthyl)-2-phénylpyrimidine [French] [ACD/IUPAC Name]
4-[(4-Bromphenyl)sulfanyl]-6-(methoxymethyl)-2-phenylpyrimidin [German] [ACD/IUPAC Name]
Pyrimidine, 4-[(4-bromophenyl)thio]-6-(methoxymethyl)-2-phenyl- [ACD/Index Name]
{6-[(4-bromophenyl)sulfanyl]-2-phenyl-4-pyrimidinyl}methyl methyl ether
339279-08-2 [RN]
MFCD00794787 [MDL number]

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

Bionet1_002779 [DBID]
MLS000326087 [DBID]
SMR000170276 [DBID]
ZINC01388938 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 441.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.2±3.0 kJ/mol
    Flash Point: 220.9±28.7 °C
    Index of Refraction: 1.680
    Molar Refractivity: 98.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.30
    ACD/LogD (pH 5.5): 5.37
    ACD/BCF (pH 5.5): 7093.11
    ACD/KOC (pH 5.5): 19861.86
    ACD/LogD (pH 7.4): 5.37
    ACD/BCF (pH 7.4): 7093.12
    ACD/KOC (pH 7.4): 19861.88
    Polar Surface Area: 60 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 65.9±5.0 dyne/cm
    Molar Volume: 260.7±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-009  (Modified Grain method)
    Subcooled liquid VP: 9.29E-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):  0.3744
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3633 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.674E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -7.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2336
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2206  (months      )
   Biowin4 (Primary Survey Model) :   3.1306  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2449
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2442
 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):  1.24E-005 Pa (9.29E-008 mm Hg)
  Log Koa (Koawin est  ): 12.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.242 
       Octanol/air (Koa) model:  1.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.897 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9183 E-12 cm3/molecule-sec
      Half-Life =     0.537 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.444 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.352E+004
      Log Koc:  4.371 

 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 = 2.899 (BCF = 791.8)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.415E+006  hours   (1.839E+005 days)
    Half-Life from Model Lake : 4.816E+007  hours   (2.007E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.014           12.9         1000       
   Water     7.45            1.44e+003    1000       
   Soil      81.7            2.88e+003    1000       
   Sediment  10.9            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

    Click to predict properties on the Chemicalize site


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