ChemSpider 2D Image | N~2~-(4-Chlorobenzyl)-N~4~-(2-furylmethyl)-5-nitro-2,4,6-pyrimidinetriamine | C16H15ClN6O3

N2-(4-Chlorobenzyl)-N4-(2-furylmethyl)-5-nitro-2,4,6-pyrimidinetriamine

  • Molecular FormulaC16H15ClN6O3
  • Average mass374.782 Da
  • Monoisotopic mass374.089417 Da
  • ChemSpider ID3449937

More details:

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

2,4,6-Pyrimidinetriamine, N2-[(4-chlorophenyl)methyl]-N4-(2-furanylmethyl)-5-nitro- [ACD/Index Name]
N2-(4-Chlorbenzyl)-N4-(2-furylmethyl)-5-nitro-2,4,6-pyrimidintriamin [German] [ACD/IUPAC Name]
N2-(4-Chlorobenzyl)-N4-(2-furylmethyl)-5-nitro-2,4,6-pyrimidinetriamine [ACD/IUPAC Name]
N2-(4-Chlorobenzyl)-N4-(2-furylméthyl)-5-nitro-2,4,6-pyrimidinetriamine [French] [ACD/IUPAC Name]
N2-(4-Chlorobenzyl)-N4-(2-furylmethyl)-5-nitropyrimidine-2,4,6-triamine
(6-amino-2-{[(4-chlorophenyl)methyl]amino}-5-nitropyrimidin-4-yl)(2-furylmethyl)amine
2-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine
672332-69-3 [RN]
N2-(4-chlorobenzyl)-N4-(furan-2-ylmethyl)-5-nitropyrimidine-2,4,6-triamine

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

ZINC04306144 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 646.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.3±3.0 kJ/mol
    Flash Point: 344.5±34.3 °C
    Index of Refraction: 1.738
    Molar Refractivity: 98.6±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 170.93
    ACD/KOC (pH 5.5): 1378.83
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 171.39
    ACD/KOC (pH 7.4): 1382.59
    Polar Surface Area: 135 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 78.2±3.0 dyne/cm
    Molar Volume: 245.1±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-011  (Modified Grain method)
    Subcooled liquid VP: 5.01E-009 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):  14.25
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5526 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.208E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -12.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6196
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5899  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7081  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.1112
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2964
 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):  6.68E-007 Pa (5.01E-009 mm Hg)
  Log Koa (Koawin est  ): 14.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.49 
       Octanol/air (Koa) model:  244 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.3724 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.581E+004
      Log Koc:  4.661 

 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 = 1.543 (BCF = 34.9)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.667E+010  hours   (2.361E+009 days)
    Half-Life from Model Lake : 6.183E+011  hours   (2.576E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       1.16e-005       1.18         1000       
   Water     7.49            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  0.168           3.89e+004    0          
     Persistence Time: 6.21e+003 hr

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