ChemSpider 2D Image | 4,6-Dichloro-5-pyrimidinamine | C4H3Cl2N3

4,6-Dichloro-5-pyrimidinamine

  • Molecular FormulaC4H3Cl2N3
  • Average mass163.993 Da
  • Monoisotopic mass162.970398 Da
  • ChemSpider ID71751

More details:






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

226-503-7 [EINECS]
4,6-Dichlor-5-pyrimidinamin [German] [ACD/IUPAC Name]
4,6-Dichloro-5-aminopyrimidine
4,6-Dichloro-5-pyrimidinamine [ACD/IUPAC Name]
4,6-Dichloro-5-pyrimidinamine [French] [ACD/IUPAC Name]
4,6-dichloropyrimidin-5-amine
5413-85-4 [RN]
5-Amino-4,6-dichloropyrimidine
5-Pyrimidinamine, 4,6-dichloro- [ACD/Index Name]
MFCD00006108 [MDL number]
More...

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

07690_FLUKA [DBID]
217735_ALDRICH [DBID]
AB-323/25048131 [DBID]
AI3-52090 [DBID]
CCRIS 4693 [DBID]
NSC 7851 [DBID]
NSC7851 [DBID]
ZINC01581331 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 267.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 115.3±25.9 °C
Index of Refraction: 1.633
Molar Refractivity: 36.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.85
ACD/KOC (pH 5.5): 73.62
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.85
ACD/KOC (pH 7.4): 73.62
Polar Surface Area: 52 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 68.1±3.0 dyne/cm
Molar Volume: 102.1±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) =  0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00437  (Modified Grain method)
    Subcooled liquid VP: 0.0144 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):  3.551e+004
       log Kow used: 0.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44156 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.655E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.31  (KowWin est)
  Log Kaw used:  -4.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0709
   Biowin2 (Non-Linear Model)     :   0.0052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2886  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1721  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0871
   Biowin6 (MITI Non-Linear Model):   0.0229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3417
 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):  1.92 Pa (0.0144 mm Hg)
  Log Koa (Koawin est  ): 4.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E-006 
       Octanol/air (Koa) model:  5.45E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.64E-005 
       Mackay model           :  0.000125 
       Octanol/air (Koa) model:  4.36E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0825 E-12 cm3/molecule-sec
      Half-Life =     9.881 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   118.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.07E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.27
      Log Koc:  1.123 

 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: 0.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      334.5  hours   (13.94 days)
    Half-Life from Model Lake :       3757  hours   (156.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.37            237          1000       
   Water     51.3            900          1000       
   Soil      44.2            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 609 hr




                    

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