ChemSpider 2D Image | 4-Chloro-N,N-dimethyl-6-(4-morpholinyl)-2-pyrimidinamine | C10H15ClN4O

4-Chloro-N,N-dimethyl-6-(4-morpholinyl)-2-pyrimidinamine

  • Molecular FormulaC10H15ClN4O
  • Average mass242.705 Da
  • Monoisotopic mass242.093445 Da
  • ChemSpider ID2667690

More details:

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

2-Pyrimidinamine, 4-chloro-N,N-dimethyl-6-(4-morpholinyl)- [ACD/Index Name]
4-Chlor-N,N-dimethyl-6-(4-morpholinyl)-2-pyrimidinamin [German] [ACD/IUPAC Name]
4-Chloro-N,N-dimethyl-6-(4-morpholinyl)-2-pyrimidinamine [ACD/IUPAC Name]
4-Chloro-N,N-diméthyl-6-(4-morpholinyl)-2-pyrimidinamine [French] [ACD/IUPAC Name]
383147-83-9 [RN]
4-chloro-N,N-dimethyl-6-(morpholin-4-yl)pyrimidin-2-amine
4-chloro-N,N-dimethyl-6-morpholino-2-pyrimidinamine
MFCD03012030 [MDL number]
N-(4-chloro-6-morpholino-2-pyrimidinyl)-N,N-dimethylamine

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

MLS000546863 [DBID]
SMR000180061 [DBID]
ZINC04088619 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 416.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.0±3.0 kJ/mol
    Flash Point: 205.6±31.5 °C
    Index of Refraction: 1.586
    Molar Refractivity: 63.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.37
    ACD/LogD (pH 5.5): 1.68
    ACD/BCF (pH 5.5): 9.41
    ACD/KOC (pH 5.5): 142.19
    ACD/LogD (pH 7.4): 1.98
    ACD/BCF (pH 7.4): 18.61
    ACD/KOC (pH 7.4): 281.21
    Polar Surface Area: 41 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 189.1±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000327 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):  1623
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14816 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.38E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.631E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -4.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3083
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9379  (months      )
   Biowin4 (Primary Survey Model) :   2.7465  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0840
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7078
 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):  0.0436 Pa (0.000327 mm Hg)
  Log Koa (Koawin est  ): 5.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88E-005 
       Octanol/air (Koa) model:  1.84E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00248 
       Mackay model           :  0.00547 
       Octanol/air (Koa) model:  1.47E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 277.3486 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.767 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00398 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.7
      Log Koc:  1.196 

 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 = 0.385 (BCF = 2.429)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  8.38E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1090  hours   (45.42 days)
    Half-Life from Model Lake : 1.202E+004  hours   (500.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0629          0.926        1000       
   Water     45.2            1.44e+003    1000       
   Soil      54.6            2.88e+003    1000       
   Sediment  0.111           1.3e+004     0          
     Persistence Time: 782 hr

    Click to predict properties on the Chemicalize site


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