ChemSpider 2D Image | 6-(4-Benzyl-1-piperazinyl)-N~2~-(3-methoxyphenyl)-5-nitro-2,4-pyrimidinediamine | C22H25N7O3

6-(4-Benzyl-1-piperazinyl)-N2-(3-methoxyphenyl)-5-nitro-2,4-pyrimidinediamine

  • Molecular FormulaC22H25N7O3
  • Average mass435.479 Da
  • Monoisotopic mass435.201874 Da
  • ChemSpider ID3054059

More details:

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

2,4-Pyrimidinediamine, N2-(3-methoxyphenyl)-5-nitro-6-[4-(phenylmethyl)-1-piperazinyl]- [ACD/Index Name]
6-(4-Benzyl-1-piperazinyl)-N2-(3-methoxyphenyl)-5-nitro-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
6-(4-Benzyl-1-piperazinyl)-N2-(3-methoxyphenyl)-5-nitro-2,4-pyrimidinediamine [ACD/IUPAC Name]
6-(4-Benzyl-1-pipérazinyl)-N2-(3-méthoxyphényl)-5-nitro-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
(2Z)-6-(4-benzylpiperazin-1-yl)-2-[(3-methoxyphenyl)imino]-5-nitro-1,2-dihydropyrimidin-4-amine
6-(4-benzylpiperazin-1-yl)-2-N-(3-methoxyphenyl)-5-nitropyrimidine-2,4-diamine
713085-77-9 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 678.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.5±3.0 kJ/mol
Flash Point: 363.9±34.3 °C
Index of Refraction: 1.685
Molar Refractivity: 122.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 279.10
ACD/KOC (pH 5.5): 1563.24
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 609.39
ACD/KOC (pH 7.4): 3413.20
Polar Surface Area: 125 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 71.7±3.0 dyne/cm
Molar Volume: 321.7±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) =  0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  762.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  335.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-022  (Modified Grain method)
    Subcooled liquid VP: 8.88E-019 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):  9340
       log Kow used: 0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  212.2 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 :   1.72E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.660E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (KowWin est)
  Log Kaw used:  -27.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0783
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4190  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5072  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7879
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3366
 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):  1.18E-016 Pa (8.88E-019 mm Hg)
  Log Koa (Koawin est  ): 27.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E+010 
       Octanol/air (Koa) model:  7.82E+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 = 318.2519 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.198 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    :  7.488E+005
      Log Koc:  5.874 

 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: 0.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.112E+025  hours   (2.963E+024 days)
    Half-Life from Model Lake : 7.758E+026  hours   (3.233E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.33e-010       0.807        1000       
   Water     52.2            4.32e+003    1000       
   Soil      47.7            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.55e+003 hr

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