ChemSpider 2D Image | N~2~-Cyclopentyl-N~4~-phenyl-2,4-pteridinediamine | C17H18N6

N2-Cyclopentyl-N4-phenyl-2,4-pteridinediamine

  • Molecular FormulaC17H18N6
  • Average mass306.365 Da
  • Monoisotopic mass306.159302 Da
  • ChemSpider ID21074303

More details:






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

2,4-Pteridinediamine, N2-cyclopentyl-N4-phenyl- [ACD/Index Name]
N2-Cyclopentyl-N4-phenyl-2,4-pteridindiamin [German] [ACD/IUPAC Name]
N2-Cyclopentyl-N4-phenyl-2,4-pteridinediamine [ACD/IUPAC Name]
N2-Cyclopentyl-N4-phényl-2,4-ptéridinediamine [French] [ACD/IUPAC Name]
N2-cyclopentyl-N4-phenylpteridine-2,4-diamine
2-N-cyclopentyl-4-N-phenylpteridine-2,4-diamine
946298-75-5 [RN]
N*2*-Cyclopentyl-N*4*-phenyl-pteridine-2,4-diamine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 524.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 270.8±32.9 °C
Index of Refraction: 1.745
Molar Refractivity: 91.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 125.69
ACD/KOC (pH 5.5): 956.99
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 208.27
ACD/KOC (pH 7.4): 1585.77
Polar Surface Area: 76 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 75.1±3.0 dyne/cm
Molar Volume: 226.7±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-009  (Modified Grain method)
    Subcooled liquid VP: 1.67E-007 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):  8.838
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.532 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.145E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -11.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2623
   Biowin2 (Non-Linear Model)     :   0.0337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2742  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1938  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3658
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6100
 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):  2.23E-005 Pa (1.67E-007 mm Hg)
  Log Koa (Koawin est  ): 14.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.135 
       Octanol/air (Koa) model:  232 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.83 
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.0769 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1401
      Log Koc:  3.146 

 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 = 2.100 (BCF = 125.9)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.069E+009  hours   (3.779E+008 days)
    Half-Life from Model Lake : 9.893E+010  hours   (4.122E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       6.63e-006       1.1          1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.15            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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