ChemSpider 2D Image | N~4~-(4-Chlorophenyl)-N~2~-(2-furylmethyl)-2,4-pteridinediamine | C17H13ClN6O

N4-(4-Chlorophenyl)-N2-(2-furylmethyl)-2,4-pteridinediamine

  • Molecular FormulaC17H13ClN6O
  • Average mass352.778 Da
  • Monoisotopic mass352.083923 Da
  • ChemSpider ID21086412

More details:

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

2,4-Pteridinediamine, N4-(4-chlorophenyl)-N2-(2-furanylmethyl)- [ACD/Index Name]
N4-(4-Chlorophenyl)-N2-(2-furylmethyl)-2,4-pteridinediamine [ACD/IUPAC Name]
N4-(4-Chlorophényl)-N2-(2-furylméthyl)-2,4-ptéridinediamine [French] [ACD/IUPAC Name]
N4-(4-Chlorophenyl)-N2-(2-furylmethyl)pteridine-2,4-diamine
N4-(4-Chlorphenyl)-N2-(2-furylmethyl)-2,4-pteridindiamin [German] [ACD/IUPAC Name]
4-N-(4-chlorophenyl)-2-N-(furan-2-ylmethyl)pteridine-2,4-diamine
946242-59-7 [RN]
N*4*-(4-Chloro-phenyl)-N*2*-furan-2-ylmethyl-pteridine-2,4-diamine
N4-(4-chlorophenyl)-N2-(furan-2-ylmethyl)pteridine-2,4-diamine
N4-(4-chlorophenyl)-N2-(furan-2-ylmethyl)pteridine-2,4-diamine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 569.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±3.0 kJ/mol
    Flash Point: 298.2±32.9 °C
    Index of Refraction: 1.754
    Molar Refractivity: 97.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 3.76
    ACD/BCF (pH 5.5): 413.02
    ACD/KOC (pH 5.5): 2534.59
    ACD/LogD (pH 7.4): 3.79
    ACD/BCF (pH 7.4): 448.16
    ACD/KOC (pH 7.4): 2750.21
    Polar Surface Area: 89 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 76.4±3.0 dyne/cm
    Molar Volume: 237.4±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-010  (Modified Grain method)
    Subcooled liquid VP: 2.59E-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):  9.423
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.276E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -12.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0703
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9431  (months      )
   Biowin4 (Primary Survey Model) :   2.9567  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6283
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9880
 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):  3.45E-006 Pa (2.59E-008 mm Hg)
  Log Koa (Koawin est  ): 15.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.869 
       Octanol/air (Koa) model:  2.32E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.5478 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.087E+004
      Log Koc:  4.320 

 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 = 1.826 (BCF = 66.91)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.226E+011  hours   (9.275E+009 days)
    Half-Life from Model Lake : 2.428E+012  hours   (1.012E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       1.19e-006       1.17         1000       
   Water     9.69            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.48            1.3e+004     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


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