ChemSpider 2D Image | N~4~-(4-Ethoxyphenyl)-N~2~-(3-methoxypropyl)-5-nitro-2,4,6-pyrimidinetriamine | C16H22N6O4

N4-(4-Ethoxyphenyl)-N2-(3-methoxypropyl)-5-nitro-2,4,6-pyrimidinetriamine

  • Molecular FormulaC16H22N6O4
  • Average mass362.384 Da
  • Monoisotopic mass362.170258 Da
  • ChemSpider ID2725946

More details:






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

2,4,6-Pyrimidinetriamine, N4-(4-ethoxyphenyl)-N2-(3-methoxypropyl)-5-nitro- [ACD/Index Name]
N4-(4-Ethoxyphenyl)-N2-(3-methoxypropyl)-5-nitro-2,4,6-pyrimidinetriamine [ACD/IUPAC Name]
N4-(4-Éthoxyphényl)-N2-(3-méthoxypropyl)-5-nitro-2,4,6-pyrimidinetriamine [French] [ACD/IUPAC Name]
N4-(4-Ethoxyphenyl)-N2-(3-methoxypropyl)-5-nitro-2,4,6-pyrimidintriamin [German] [ACD/IUPAC Name]
4-N-(4-ethoxyphenyl)-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine
573705-18-7 [RN]
N4-(4-ethoxyphenyl)-N2-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine

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

ZINC05030145 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 580.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 304.6±32.9 °C
Index of Refraction: 1.650
Molar Refractivity: 99.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.57
ACD/KOC (pH 5.5): 700.84
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.15
ACD/KOC (pH 7.4): 707.00
Polar Surface Area: 140 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 62.5±3.0 dyne/cm
Molar Volume: 271.9±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.34E-011  (Modified Grain method)
    Subcooled liquid VP: 1.02E-008 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):  228.8
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.989 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.738E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -13.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6467
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7571  (months      )
   Biowin4 (Primary Survey Model) :   2.9588  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5986
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7276
 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):  1.36E-006 Pa (1.02E-008 mm Hg)
  Log Koa (Koawin est  ): 14.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21 
       Octanol/air (Koa) model:  138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.7157 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.561 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  773.8
      Log Koc:  2.889 

 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 = 0.524 (BCF = 3.342)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.595E+011  hours   (2.748E+010 days)
    Half-Life from Model Lake : 7.195E+012  hours   (2.998E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       1.89e-006       1.12         1000       
   Water     32.6            1.44e+003    1000       
   Soil      67.3            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.55e+003 hr




                    

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