ChemSpider 2D Image | 6-Chloro-N-isopropyl-5-methyl-2-(1-piperazinyl)-4-pyrimidinamine | C12H20ClN5

6-Chloro-N-isopropyl-5-methyl-2-(1-piperazinyl)-4-pyrimidinamine

  • Molecular FormulaC12H20ClN5
  • Average mass269.774 Da
  • Monoisotopic mass269.140717 Da
  • ChemSpider ID113580

More details:






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

4-Pyrimidinamine, 6-chloro-5-methyl-N-(1-methylethyl)-2-(1-piperazinyl)- [ACD/Index Name]
6-Chlor-N-isopropyl-5-methyl-2-(1-piperazinyl)-4-pyrimidinamin [German] [ACD/IUPAC Name]
6-chloro-5-methyl-2-(piperazin-1-yl)-N-(propan-2-yl)pyrimidin-4-amine
6-Chloro-N-isopropyl-5-methyl-2-(1-piperazinyl)-4-pyrimidinamine [ACD/IUPAC Name]
6-Chloro-N-isopropyl-5-méthyl-2-(1-pipérazinyl)-4-pyrimidinamine [French] [ACD/IUPAC Name]
(6-Chloro-5-methyl-2-piperazin-1-yl-pyrimidin-4-yl)-isopropyl-amine
102396-29-2 [RN]
2-Piperazino-4-isopropylamino-5-methyl-6-chloropyrimidine
6-CHLORO-4-(ISOPROPYLAMINO)-5-(METHYL)-2-PIPERAZIN-1-YLPYRIMIDINE
6-Chloro-4-(isopropylamino)-5-(methyl)-2-piperazinopyrimidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RP 55462 [DBID]
RP-55462 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 458.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 231.2±31.5 °C
Index of Refraction: 1.576
Molar Refractivity: 74.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.44
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 26.64
ACD/KOC (pH 7.4): 206.60
Polar Surface Area: 53 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 225.3±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-006  (Modified Grain method)
    Subcooled liquid VP: 3.16E-005 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):  3131
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10566 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.701E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -7.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2062
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9562  (months      )
   Biowin4 (Primary Survey Model) :   2.8715  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2230
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9184
 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):  0.00421 Pa (3.16E-005 mm Hg)
  Log Koa (Koawin est  ): 9.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000712 
       Octanol/air (Koa) model:  0.000469 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0251 
       Mackay model           :  0.0539 
       Octanol/air (Koa) model:  0.0361 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 324.2487 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.751 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0395 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  660.9
      Log Koc:  2.820 

 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 = 0.901 (BCF = 7.956)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.245E+005  hours   (2.602E+004 days)
    Half-Life from Model Lake : 6.812E+006  hours   (2.838E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       0.00827         0.792        1000       
   Water     23.1            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 1.67e+003 hr




                    

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