ChemSpider 2D Image | 2-Chloro-4-(4-methoxyphenylamino)pyrimidine | C11H10ClN3O

2-Chloro-4-(4-methoxyphenylamino)pyrimidine

  • Molecular FormulaC11H10ClN3O
  • Average mass235.670 Da
  • Monoisotopic mass235.051239 Da
  • ChemSpider ID13602319

More details:

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

191729-02-9 [RN]
2-Chlor-N-(4-methoxyphenyl)-4-pyrimidinamin [German] [ACD/IUPAC Name]
2-Chloro-4-(4-methoxyphenylamino)pyrimidine
2-Chloro-N-(4-methoxyphenyl)-4-pyrimidinamine [ACD/IUPAC Name]
2-Chloro-N-(4-méthoxyphényl)-4-pyrimidinamine [French] [ACD/IUPAC Name]
2-Chloro-N-(4-methoxyphenyl)pyrimidin-4-amine
4-Pyrimidinamine, 2-chloro-N-(4-methoxyphenyl)- [ACD/Index Name]
(2-chloropyrimidin-4-yl)(4-methoxyphenyl)amine
[191729-02-9] [RN]
[191729-06-3] [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 436.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 218.0±23.2 °C
Index of Refraction: 1.631
Molar Refractivity: 63.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 81.29
ACD/KOC (pH 5.5): 810.32
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 81.39
ACD/KOC (pH 7.4): 811.35
Polar Surface Area: 47 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 177.9±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000168 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):  596.3
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  823.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.100E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -8.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3511
   Biowin2 (Non-Linear Model)     :   0.1179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2787  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3111  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1044
   Biowin6 (MITI Non-Linear Model):   0.0251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3181
 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):  0.0224 Pa (0.000168 mm Hg)
  Log Koa (Koawin est  ): 10.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000134 
       Octanol/air (Koa) model:  0.022 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00481 
       Mackay model           :  0.0106 
       Octanol/air (Koa) model:  0.637 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.7616 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.918 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00771 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  235.8
      Log Koc:  2.373 

 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 = 0.812 (BCF = 6.489)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.61E+007  hours   (1.504E+006 days)
    Half-Life from Model Lake : 3.938E+008  hours   (1.641E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.000243        1.84         1000       
   Water     23.8            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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