ChemSpider 2D Image | 2,4-Dichloro-N-methyl-5-pyrimidinamine | C5H5Cl2N3

2,4-Dichloro-N-methyl-5-pyrimidinamine

  • Molecular FormulaC5H5Cl2N3
  • Average mass178.019 Da
  • Monoisotopic mass176.986053 Da
  • ChemSpider ID224069

More details:

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

2,4-Dichlor-N-methyl-5-pyrimidinamin [German] [ACD/IUPAC Name]
2,4-Dichloro-N-methyl-5-pyrimidinamine [ACD/IUPAC Name]
2,4-Dichloro-N-méthyl-5-pyrimidinamine [French] [ACD/IUPAC Name]
2,4-DICHLORO-N-METHYLPYRIMIDIN-5-AMINE
3546-51-8 [RN]
5-Pyrimidinamine, 2,4-dichloro-N-methyl- [ACD/Index Name]
pyrimidine, 2,4-dichloro-5-(methylamino)-
402595-29-3 [RN]
5-PYRIMIDINAMINE,2,4-DICHLORO-N-METHYL-
MFCD16657247

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

NSC81181 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 299.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.0±3.0 kJ/mol
Flash Point: 135.2±21.8 °C
Index of Refraction: 1.619
Molar Refractivity: 41.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 6.20
ACD/KOC (pH 5.5): 128.55
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 6.20
ACD/KOC (pH 7.4): 128.55
Polar Surface Area: 38 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 119.2±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0114  (Modified Grain method)
    Subcooled liquid VP: 0.0292 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):  1.039e+004
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22875 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.84E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.570E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -5.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0642
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2576  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1518  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0458
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4213
 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):  3.89 Pa (0.0292 mm Hg)
  Log Koa (Koawin est  ): 6.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.71E-007 
       Octanol/air (Koa) model:  5.55E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.78E-005 
       Mackay model           :  6.16E-005 
       Octanol/air (Koa) model:  4.44E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6938 E-12 cm3/molecule-sec
      Half-Life =     6.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    75.780 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.47E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.87
      Log Koc:  1.276 

 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: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  7.84E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9965  hours   (415.2 days)
    Half-Life from Model Lake : 1.088E+005  hours   (4534 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.871           152          1000       
   Water     43.8            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  0.0901          8.1e+003     0          
     Persistence Time: 897 hr

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