ChemSpider 2D Image | N~2~-(2,5-Dimethoxyphenyl)-5-nitro-6-(1-piperidinyl)-2,4-pyrimidinediamine | C17H22N6O4

N2-(2,5-Dimethoxyphenyl)-5-nitro-6-(1-piperidinyl)-2,4-pyrimidinediamine

  • Molecular FormulaC17H22N6O4
  • Average mass374.394 Da
  • Monoisotopic mass374.170258 Da
  • ChemSpider ID3012285

More details:






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

2,4-Pyrimidinediamine, N2-(2,5-dimethoxyphenyl)-5-nitro-6-(1-piperidinyl)- [ACD/Index Name]
N2-(2,5-Dimethoxyphenyl)-5-nitro-6-(1-piperidinyl)-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
N2-(2,5-Dimethoxyphenyl)-5-nitro-6-(1-piperidinyl)-2,4-pyrimidinediamine [ACD/IUPAC Name]
N2-(2,5-Diméthoxyphényl)-5-nitro-6-(1-pipéridinyl)-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
2-N-(2,5-dimethoxyphenyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
674355-38-5 [RN]
c17h22n6o4
N2-(2,5-dimethoxyphenyl)-5-nitro-6-(piperidin-1-yl)pyrimidine-2,4-diamine

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

ZINC05025523 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 641.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.7±3.0 kJ/mol
Flash Point: 341.9±34.3 °C
Index of Refraction: 1.650
Molar Refractivity: 100.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 228.16
ACD/KOC (pH 5.5): 1690.08
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 231.34
ACD/KOC (pH 7.4): 1713.62
Polar Surface Area: 131 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 68.3±3.0 dyne/cm
Molar Volume: 276.3±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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  688.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-019  (Modified Grain method)
    Subcooled liquid VP: 2.28E-016 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):  2677
       log Kow used: 0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  248.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.543E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -23.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1599
   Biowin2 (Non-Linear Model)     :   0.0206
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7286  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9556  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2996
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9216
 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):  3.04E-014 Pa (2.28E-016 mm Hg)
  Log Koa (Koawin est  ): 23.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E+007 
       Octanol/air (Koa) model:  2.39E+011 
   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 = 227.2664 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 Hrs
   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    :  1.88E+004
      Log Koc:  4.274 

 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: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.538E+022  hours   (1.057E+021 days)
    Half-Life from Model Lake : 2.769E+023  hours   (1.154E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       3.5e-009        1.13         1000       
   Water     52.6            4.32e+003    1000       
   Soil      47.3            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.54e+003 hr




                    

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