ChemSpider 2D Image | 4-Chloro-6-cyclohexylaminopyrimidine | C10H14ClN3

4-Chloro-6-cyclohexylaminopyrimidine

  • Molecular FormulaC10H14ClN3
  • Average mass211.691 Da
  • Monoisotopic mass211.087631 Da
  • ChemSpider ID825740

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

4-Chloro-6-cyclohexylaminopyrimidine
61667-11-6 [RN]
6-Chlor-N-cyclohexyl-4-pyrimidinamin [German] [ACD/IUPAC Name]
6-Chloro-N-cyclohexyl-4-pyrimidinamine [ACD/IUPAC Name]
6-Chloro-N-cyclohexyl-4-pyrimidinamine [French] [ACD/IUPAC Name]
[61667-11-6] [RN]
4-Chloro-6-(cyclohexylamino)pyrimidine
4-Chloro-6-(cyclohexylamino)pyrimidine|6-Chloro-N-cyclohexylpyrimidin-4-amine
4-Chloropyrrolo[1,2-f][1,2,4]triazine
4-Pyrimidinamine, 6-chloro-N-cyclohexyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00551658 [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: 365.6±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.2±3.0 kJ/mol
    Flash Point: 174.9±22.3 °C
    Index of Refraction: 1.599
    Molar Refractivity: 58.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.94
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 171.43
    ACD/KOC (pH 5.5): 1382.28
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 171.67
    ACD/KOC (pH 7.4): 1384.21
    Polar Surface Area: 38 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 52.8±3.0 dyne/cm
    Molar Volume: 169.8±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000223  (Modified Grain method)
    Subcooled liquid VP: 0.00121 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):  287.6
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6443.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.160E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -5.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2306
   Biowin2 (Non-Linear Model)     :   0.0195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3898  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2686  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0583
   Biowin6 (MITI Non-Linear Model):   0.0233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5955
 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):  0.161 Pa (0.00121 mm Hg)
  Log Koa (Koawin est  ): 7.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-005 
       Octanol/air (Koa) model:  9.44E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000671 
       Mackay model           :  0.00149 
       Octanol/air (Koa) model:  0.000755 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.9007 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.387 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  49.91
      Log Koc:  1.698 

 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 = 1.213 (BCF = 16.34)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4438  hours   (184.9 days)
    Half-Life from Model Lake : 4.854E+004  hours   (2023 days)

 Removal In Wastewater Treatment:
    Total removal:               3.05  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.271           6.77         1000       
   Water     22.3            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  0.177           8.1e+003     0          
     Persistence Time: 1e+003 hr

    Click to predict properties on the Chemicalize site


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