ChemSpider 2D Image | 6-(4-Benzyl-1-piperidinyl)-N~2~-(2-methoxyethyl)-5-nitro-2,4-pyrimidinediamine | C19H26N6O3

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

  • Molecular FormulaC19H26N6O3
  • Average mass386.448 Da
  • Monoisotopic mass386.206635 Da
  • ChemSpider ID3148331

More details:

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

2,4-Pyrimidinediamine, N2-(2-methoxyethyl)-5-nitro-6-[4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
6-(4-Benzyl-1-piperidinyl)-N2-(2-methoxyethyl)-5-nitro-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
6-(4-Benzyl-1-piperidinyl)-N2-(2-methoxyethyl)-5-nitro-2,4-pyrimidinediamine [ACD/IUPAC Name]
6-(4-Benzyl-1-pipéridinyl)-N2-(2-méthoxyéthyl)-5-nitro-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
6-(4-benzylpiperidin-1-yl)-N2-(2-methoxyethyl)-5-nitropyrimidine-2,4-diamine
672936-20-8 [RN]
N2-(2-Methoxyethyl)-5-nitro-6-[4-(phenylmethyl)-1-piperidinyl]-2,4-pyrimidinediamine
{4-amino-5-nitro-6-[4-benzylpiperidyl]pyrimidin-2-yl}(2-methoxyethyl)amine
6-(4-benzylpiperidin-1-yl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4-diamine
6-(4-Benzyl-piperidin-1-yl)-N*2*-(2-methoxy-ethyl)-5-nitro-pyrimidine-2,4-diamine

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

ZINC05163431 [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: 623.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.4±3.0 kJ/mol
    Flash Point: 331.0±34.3 °C
    Index of Refraction: 1.640
    Molar Refractivity: 107.8±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 321.02
    ACD/KOC (pH 5.5): 2081.67
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 368.81
    ACD/KOC (pH 7.4): 2391.59
    Polar Surface Area: 122 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 66.8±3.0 dyne/cm
    Molar Volume: 299.4±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) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.65E-020  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  1325
       log Kow used: 0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.306 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.46E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.713E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (KowWin est)
  Log Kaw used:  -23.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2743
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7567  (months      )
   Biowin4 (Primary Survey Model) :   2.7106  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6726
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3383
 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):  1.71E-014 Pa (1.28E-016 mm Hg)
  Log Koa (Koawin est  ): 23.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E+008 
       Octanol/air (Koa) model:  2.35E+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 = 267.1921 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.822 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    :  2.918E+004
      Log Koc:  4.465 

 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: 0.52 (estimated)

 Volatilization from Water:
    Henry LC:  8.46E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.362E+022  hours   (5.676E+020 days)
    Half-Life from Model Lake : 1.486E+023  hours   (6.192E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.54e-008       0.961        1000       
   Water     47.2            1.44e+003    1000       
   Soil      52.7            2.88e+003    1000       
   Sediment  0.0948          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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