ChemSpider 2D Image | 4-Chloro-N,N,6-trimethyl-2-pyrimidinamine | C7H10ClN3

4-Chloro-N,N,6-trimethyl-2-pyrimidinamine

  • Molecular FormulaC7H10ClN3
  • Average mass171.627 Da
  • Monoisotopic mass171.056320 Da
  • ChemSpider ID20637

More details:

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

227-243-7 [EINECS]
2-N,N-DIMETHYLAMINO-4-CHLORO-6-METHYLPYRIMIDINE
2-Pyrimidinamine, 4-chloro-N,N,6-trimethyl- [ACD/Index Name]
4-Chlor-N,N,6-trimethyl-2-pyrimidinamin [German] [ACD/IUPAC Name]
4-Chloro-N,N,6-trimethyl-2-pyrimidinamine [ACD/IUPAC Name]
4-Chloro-N,N,6-triméthyl-2-pyrimidinamine [French] [ACD/IUPAC Name]
4-chloro-N,N,6-trimethylpyrimidin-2-amine
5734-62-3 [RN]
(4-Chloro-6-methylpyrimidin-2-yl)dimethylamine
(4-Chloro-6-methylpyrimidin-2-yl)-dimethylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

66WGL1RRIA [DBID]
UNII:66WGL1RRIA [DBID]
UNII-66WGL1RRIA [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: 272.1±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.0±3.0 kJ/mol
    Flash Point: 118.4±25.1 °C
    Index of Refraction: 1.568
    Molar Refractivity: 46.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 38.46
    ACD/KOC (pH 5.5): 471.44
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 39.30
    ACD/KOC (pH 7.4): 481.77
    Polar Surface Area: 29 Å2
    Polarizability: 18.4±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 142.1±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0232  (Modified Grain method)
    Subcooled liquid VP: 0.0464 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):  853.5
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1856.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.49E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.139E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -0.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3328
   Biowin2 (Non-Linear Model)     :   0.0435
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2836  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0782  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1734
   Biowin6 (MITI Non-Linear Model):   0.0465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2674
 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):  6.19 Pa (0.0464 mm Hg)
  Log Koa (Koawin est  ): 2.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.85E-007 
       Octanol/air (Koa) model:  1.05E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.75E-005 
       Mackay model           :  3.88E-005 
       Octanol/air (Koa) model:  8.38E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.7795 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.82E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.91
      Log Koc:  1.341 

 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 = 0.968 (BCF = 9.289)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.00849 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.427  hours
    Half-Life from Model Lake :      125.4  hours   (5.226 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.00  percent
    Total to Air:               76.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.61            3.1          1000       
   Water     79.1            900          1000       
   Soil      16.9            1.8e+003     1000       
   Sediment  0.38            8.1e+003     0          
     Persistence Time: 101 hr

    Click to predict properties on the Chemicalize site


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