ChemSpider 2D Image | 6-Chloro-5-methoxy-4-pyrimidinamine | C5H6ClN3O

6-Chloro-5-methoxy-4-pyrimidinamine

  • Molecular FormulaC5H6ClN3O
  • Average mass159.574 Da
  • Monoisotopic mass159.019943 Da
  • ChemSpider ID71065

More details:

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

225-700-5 [EINECS]
4-Amino-6-chloro-5-methoxypyrimidine
4-Pyrimidinamine, 6-chloro-5-methoxy- [ACD/Index Name]
5018-41-7 [RN]
6-Chlor-5-methoxy-4-pyrimidinamin [German] [ACD/IUPAC Name]
6-Chloro-5-methoxy-4-pyrimidinamine [ACD/IUPAC Name]
6-Chloro-5-méthoxy-4-pyrimidinamine [French] [ACD/IUPAC Name]
6-chloro-5-methoxypyrimidin-4-amine
[5018-41-7] [RN]
4-Amino-5-methoxy-6-chloropyrimidine
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: 1.4±0.1 g/cm3
    Boiling Point: 305.4±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.6±3.0 kJ/mol
    Flash Point: 138.5±26.5 °C
    Index of Refraction: 1.585
    Molar Refractivity: 38.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.41
    ACD/LogD (pH 5.5): 1.24
    ACD/BCF (pH 5.5): 5.17
    ACD/KOC (pH 5.5): 112.87
    ACD/LogD (pH 7.4): 1.24
    ACD/BCF (pH 7.4): 5.18
    ACD/KOC (pH 7.4): 112.89
    Polar Surface Area: 61 Å2
    Polarizability: 15.2±0.5 10-24cm3
    Surface Tension: 57.3±3.0 dyne/cm
    Molar Volume: 114.1±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) =  -0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00275  (Modified Grain method)
    Subcooled liquid VP: 0.00992 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):  1.127e+005
       log Kow used: -0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.481e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.124E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.25  (KowWin est)
  Log Kaw used:  -6.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3873
   Biowin2 (Non-Linear Model)     :   0.2826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4469  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4209  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2897
   Biowin6 (MITI Non-Linear Model):   0.1126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1590
 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):  1.32 Pa (0.00992 mm Hg)
  Log Koa (Koawin est  ): 6.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E-006 
       Octanol/air (Koa) model:  1.19E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.19E-005 
       Mackay model           :  0.000181 
       Octanol/air (Koa) model:  9.49E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0430 E-12 cm3/molecule-sec
      Half-Life =     5.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    62.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.595E+005  hours   (1.081E+004 days)
    Half-Life from Model Lake : 2.831E+006  hours   (1.18E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0397          126          1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 971 hr

    Click to predict properties on the Chemicalize site


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