ChemSpider 2D Image | 6-(4-Benzyl-1-piperazinyl)-2-(4-benzyl-1-piperidinyl)-5-nitro-4-pyrimidinamine | C27H33N7O2

6-(4-Benzyl-1-piperazinyl)-2-(4-benzyl-1-piperidinyl)-5-nitro-4-pyrimidinamine

  • Molecular FormulaC27H33N7O2
  • Average mass487.597 Da
  • Monoisotopic mass487.269562 Da
  • ChemSpider ID2924815

More details:

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

4-Pyrimidinamine, 5-nitro-6-[4-(phenylmethyl)-1-piperazinyl]-2-[4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
6-(4-Benzyl-1-piperazinyl)-2-(4-benzyl-1-piperidinyl)-5-nitro-4-pyrimidinamin [German] [ACD/IUPAC Name]
6-(4-Benzyl-1-piperazinyl)-2-(4-benzyl-1-piperidinyl)-5-nitro-4-pyrimidinamine [ACD/IUPAC Name]
6-(4-Benzyl-1-pipérazinyl)-2-(4-benzyl-1-pipéridinyl)-5-nitro-4-pyrimidinamine [French] [ACD/IUPAC Name]
6-(4-benzylpiperazin-1-yl)-2-(4-benzylpiperidin-1-yl)-5-nitropyrimidin-4-amine
577761-67-2 [RN]
5-nitro-6-[4-benzylpiperazinyl]-2-[4-benzylpiperidyl]pyrimidine-4-ylamine
AC1MW2BN
AGN-PC-0KYPPS
AKOS002200318
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 708.5±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 103.6±3.0 kJ/mol
    Flash Point: 382.3±35.7 °C
    Index of Refraction: 1.654
    Molar Refractivity: 140.1±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 7.92
    ACD/LogD (pH 5.5): 4.43
    ACD/BCF (pH 5.5): 695.16
    ACD/KOC (pH 5.5): 1680.02
    ACD/LogD (pH 7.4): 5.60
    ACD/BCF (pH 7.4): 10293.06
    ACD/KOC (pH 7.4): 24875.56
    Polar Surface Area: 107 Å2
    Polarizability: 55.6±0.5 10-24cm3
    Surface Tension: 64.8±3.0 dyne/cm
    Molar Volume: 382.2±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  805.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64E-024  (Modified Grain method)
    Subcooled liquid VP: 3.4E-020 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):  48.84
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41249 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.741E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -24.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0238
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1892  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1117  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.0219
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.6717
 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):  4.53E-018 Pa (3.4E-020 mm Hg)
  Log Koa (Koawin est  ): 27.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.62E+011 
       Octanol/air (Koa) model:  9.82E+014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 346.3754 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.233 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.243E+007
      Log Koc:  7.351 

 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 = 1.326 (BCF = 21.18)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.959E+023  hours   (2.066E+022 days)
    Half-Life from Model Lake : 5.409E+024  hours   (2.254E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       5.68e-007       0.741        1000       
   Water     10.4            4.32e+003    1000       
   Soil      89.5            8.64e+003    1000       
   Sediment  0.122           3.89e+004    0          
     Persistence Time: 5.21e+003 hr

    Click to predict properties on the Chemicalize site


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