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Search term: C24H29N5O4 (Found by molecular formula)
ChemSpider 2D Image | 5-Nitro-N,N'-bis(4-propoxybenzyl)-4,6-pyrimidinediamine | C24H29N5O4

5-Nitro-N,N'-bis(4-propoxybenzyl)-4,6-pyrimidinediamine

  • Molecular FormulaC24H29N5O4
  • Average mass451.518 Da
  • Monoisotopic mass451.221954 Da
  • ChemSpider ID2113314

More details:

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

4,6-Pyrimidinediamine, 5-nitro-N4,N6-bis[(4-propoxyphenyl)methyl]- [ACD/Index Name]
5-Nitro-N,N'-bis(4-propoxybenzyl)-4,6-pyrimidindiamin [German] [ACD/IUPAC Name]
5-Nitro-N,N'-bis(4-propoxybenzyl)-4,6-pyrimidinediamine [ACD/IUPAC Name]
5-Nitro-N,N'-bis(4-propoxybenzyl)-4,6-pyrimidinediamine [French] [ACD/IUPAC Name]
5-nitro-N,N'-bis(4-propoxybenzyl)pyrimidine-4,6-diamine
(5-nitro-6-{[(4-propoxyphenyl)methyl]amino}pyrimidin-4-yl)[(4-propoxyphenyl)methyl]amine
325957-67-3 [RN]
5-nitro-4-N,6-N-bis[(4-propoxyphenyl)methyl]pyrimidine-4,6-diamine
5-Nitro-N,N'-bis-(4-propoxy-benzyl)-pyrimidine-4,6-diamine

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

BAS 00289024 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 644.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.1±3.0 kJ/mol
    Flash Point: 343.5±31.5 °C
    Index of Refraction: 1.631
    Molar Refractivity: 129.1±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 8.88
    ACD/LogD (pH 5.5): 7.32
    ACD/BCF (pH 5.5): 216233.88
    ACD/KOC (pH 5.5): 229162.56
    ACD/LogD (pH 7.4): 7.32
    ACD/BCF (pH 7.4): 216528.00
    ACD/KOC (pH 7.4): 229474.27
    Polar Surface Area: 114 Å2
    Polarizability: 51.2±0.5 10-24cm3
    Surface Tension: 54.9±3.0 dyne/cm
    Molar Volume: 362.1±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.75E-013  (Modified Grain method)
    Subcooled liquid VP: 2.21E-010 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):  0.1941
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021981 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.372E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -14.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0239
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6456  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0254  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5826
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5063
 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):  2.95E-008 Pa (2.21E-010 mm Hg)
  Log Koa (Koawin est  ): 18.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  102 
       Octanol/air (Koa) model:  8.85E+005 
   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 =  90.7119 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.415 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    :  1.889E+005
      Log Koc:  5.276 

 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 = 2.794 (BCF = 622.7)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.294E+012  hours   (2.206E+011 days)
    Half-Life from Model Lake : 5.775E+013  hours   (2.406E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       2.52e-006       2.83         1000       
   Water     3.53            4.32e+003    1000       
   Soil      90.5            8.64e+003    1000       
   Sediment  5.92            3.89e+004    0          
     Persistence Time: 8.63e+003 hr

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