ChemSpider 2D Image | 2-Chloro-4-(3-methoxyphenyl)pyrimidine | C11H9ClN2O

2-Chloro-4-(3-methoxyphenyl)pyrimidine

  • Molecular FormulaC11H9ClN2O
  • Average mass220.655 Da
  • Monoisotopic mass220.040344 Da
  • ChemSpider ID9250086

More details:

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

2-Chlor-4-(3-methoxyphenyl)pyrimidin [German] [ACD/IUPAC Name]
2-Chloro-4-(3-methoxyphenyl)pyrimidine [ACD/IUPAC Name]
2-Chloro-4-(3-méthoxyphényl)pyrimidine [French] [ACD/IUPAC Name]
499195-50-5 [RN]
MFCD09800977 [MDL number]
Pyrimidine, 2-chloro-4-(3-methoxyphenyl)- [ACD/Index Name]
[499195-50-5] [RN]
2-Chloro-4-(3-methoxy-phenyl)-pyrimidine
3-(2-chloropyrimidin-4-yl)-1-methoxybenzene
4-(tert-Butoxycarbonyl)thiomorpholine-3-carboxylic acid
More...

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

CCRIS 4693 [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: 393.7±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 61.8±3.0 kJ/mol
    Flash Point: 191.9±20.9 °C
    Index of Refraction: 1.576
    Molar Refractivity: 58.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 43.62
    ACD/KOC (pH 5.5): 519.19
    ACD/LogD (pH 7.4): 2.46
    ACD/BCF (pH 7.4): 43.62
    ACD/KOC (pH 7.4): 519.19
    Polar Surface Area: 35 Å2
    Polarizability: 23.2±0.5 10-24cm3
    Surface Tension: 46.1±3.0 dyne/cm
    Molar Volume: 177.1±3.0 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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000257 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):  287.4
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  154.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.82E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.273E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -6.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5920
   Biowin2 (Non-Linear Model)     :   0.5270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4468  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4412  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3068
   Biowin6 (MITI Non-Linear Model):   0.1191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0403
 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):  0.0343 Pa (0.000257 mm Hg)
  Log Koa (Koawin est  ): 8.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75E-005 
       Octanol/air (Koa) model:  0.000164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00315 
       Mackay model           :  0.00696 
       Octanol/air (Koa) model:  0.013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.6352 E-12 cm3/molecule-sec
      Half-Life =     0.374 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.482 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00505 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  781
      Log Koc:  2.893 

 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 = 1.171 (BCF = 14.82)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  9.82E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.857E+004  hours   (3690 days)
    Half-Life from Model Lake : 9.663E+005  hours   (4.026E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.0687          8.96         1000       
   Water     17.9            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 1.44e+003 hr

    Click to predict properties on the Chemicalize site


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