ChemSpider 2D Image | 2-Chloro-N,N-dimethyl-9-(2-naphthylmethyl)-9H-purin-6-amine | C18H16ClN5

2-Chloro-N,N-dimethyl-9-(2-naphthylmethyl)-9H-purin-6-amine

  • Molecular FormulaC18H16ClN5
  • Average mass337.806 Da
  • Monoisotopic mass337.109436 Da
  • ChemSpider ID2279437

More details:

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

115204-67-6 [RN]
2-Chlor-N,N-dimethyl-9-(2-naphthylmethyl)-9H-purin-6-amin [German] [ACD/IUPAC Name]
2-Chloro-N,N-dimethyl-9-(2-naphthylmethyl)-9H-purin-6-amine [ACD/IUPAC Name]
2-Chloro-N,N-diméthyl-9-(2-naphtylméthyl)-9H-purin-6-amine [French] [ACD/IUPAC Name]
2-chloro-N,N-dimethyl-9-(naphthalen-2-ylmethyl)-9H-purin-6-amine
9H-Purin-6-amine, 2-chloro-N,N-dimethyl-9-(2-naphthalenylmethyl)- [ACD/Index Name]
(2-Chloro-9-naphthalen-2-ylmethyl-9H-purin-6-yl)-dimethyl-amine
2-CHLORO-N,N-DIMETHYL-9-(2-NAPHTHALENYLMETHYL)-9H-PURIN-6-AMINE

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

AIDS211823 [DBID]
AIDS-211823 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 533.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 276.5±32.9 °C
Index of Refraction: 1.694
Molar Refractivity: 96.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 2029.24
ACD/KOC (pH 5.5): 8109.18
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 2029.40
ACD/KOC (pH 7.4): 8109.80
Polar Surface Area: 47 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 251.6±7.0 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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-011  (Modified Grain method)
    Subcooled liquid VP: 6.38E-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):  0.09119
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.557 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.281E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -10.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1990
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9912  (months      )
   Biowin4 (Primary Survey Model) :   2.9070  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3606
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5710
 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):  8.51E-007 Pa (6.38E-009 mm Hg)
  Log Koa (Koawin est  ): 15.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.53 
       Octanol/air (Koa) model:  421 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.4636 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.173E+004
      Log Koc:  4.620 

 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 = 2.722 (BCF = 527.4)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.738E+009  hours   (1.141E+008 days)
    Half-Life from Model Lake : 2.987E+010  hours   (1.245E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.000357        1.26         1000       
   Water     7.85            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  6.74            1.3e+004     0          
     Persistence Time: 3.04e+003 hr

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