ChemSpider 2D Image | UV6329600 | C5H6ClN3

UV6329600

  • Molecular FormulaC5H6ClN3
  • Average mass143.574 Da
  • Monoisotopic mass143.025024 Da
  • ChemSpider ID20500

More details:

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

227-018-3 [EINECS]
2-Amino-4-chloro-6-methylpyrimidine
2-Pyrimidinamine, 4-chloro-6-methyl- [ACD/Index Name]
4-Chlor-6-methyl-2-pyrimidinamin [German] [ACD/IUPAC Name]
4-Chlor-6-methylpyrimidin-2-amin [German]
4-Chloro-6-methyl-2-pyrimidinamine [ACD/IUPAC Name]
4-Chloro-6-méthyl-2-pyrimidinamine [French] [ACD/IUPAC Name]
4-chloro-6-methylpyrimidin-2-amine
5600-21-5 [RN]
ACMP [Formula]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8ZBB1FM476 [DBID]
MFCD00006091 [DBID]
122882_ALDRICH [DBID]
AE-848/06047015 [DBID]
AI3-08093 [DBID]
AIDS020790 [DBID]
AIDS-020790 [DBID]
BRN 0114297 [DBID]
CCRIS 4693 [DBID]
MLS000389365 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 326.0±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 151.0±25.7 °C
Index of Refraction: 1.600
Molar Refractivity: 36.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 5.40
ACD/KOC (pH 5.5): 116.23
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 5.42
ACD/KOC (pH 7.4): 116.70
Polar Surface Area: 52 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 106.4±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00928  (Modified Grain method)
    Subcooled liquid VP: 0.0247 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):  9833
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6819.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.783E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -2.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3177
   Biowin2 (Non-Linear Model)     :   0.0851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4655  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2983  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1832
   Biowin6 (MITI Non-Linear Model):   0.0668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3112
 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):  3.29 Pa (0.0247 mm Hg)
  Log Koa (Koawin est  ): 3.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11E-007 
       Octanol/air (Koa) model:  3.73E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.29E-005 
       Mackay model           :  7.29E-005 
       Octanol/air (Koa) model:  2.99E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.4549 E-12 cm3/molecule-sec
      Half-Life =     0.456 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.472 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.29E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.73
      Log Koc:  1.105 

 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 = 0.125 (BCF = 1.334)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  0.000189 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.935  hours
    Half-Life from Model Lake :      154.3  hours   (6.429 days)

 Removal In Wastewater Treatment:
    Total removal:              10.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.67  percent
    Total to Air:                8.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.65            10.9         1000       
   Water     53.4            900          1000       
   Soil      42.8            1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 264 hr

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