ChemSpider 2D Image | 6-Chloro-7-tetradecyl-7H-purine | C19H31ClN4

6-Chloro-7-tetradecyl-7H-purine

  • Molecular FormulaC19H31ClN4
  • Average mass350.929 Da
  • Monoisotopic mass350.223724 Da
  • ChemSpider ID282555

More details:

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

6-Chlor-7-tetradecyl-7H-purin [German] [ACD/IUPAC Name]
6-Chloro-7-tetradecyl-7H-purine [ACD/IUPAC Name]
6-Chloro-7-tétradécyl-7H-purine [French] [ACD/IUPAC Name]
7H-Purine, 6-chloro-7-tetradecyl- [ACD/Index Name]
68180-23-4 [RN]

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

NSC260874 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 472.9±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 239.8±29.6 °C
Index of Refraction: 1.565
Molar Refractivity: 102.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 7.10
ACD/LogD (pH 5.5): 7.51
ACD/BCF (pH 5.5): 302617.88
ACD/KOC (pH 5.5): 291605.75
ACD/LogD (pH 7.4): 7.51
ACD/BCF (pH 7.4): 302623.19
ACD/KOC (pH 7.4): 291610.88
Polar Surface Area: 44 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 40.3±7.0 dyne/cm
Molar Volume: 314.8±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) =  6.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.34E-010  (Modified Grain method)
    Subcooled liquid VP: 6.09E-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):  0.01036
       log Kow used: 6.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014028 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.88E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.272E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.76  (KowWin est)
  Log Kaw used:  -3.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5065
   Biowin2 (Non-Linear Model)     :   0.1047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5154  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4451  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3335
   Biowin6 (MITI Non-Linear Model):   0.1212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1835
 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):  8.12E-006 Pa (6.09E-008 mm Hg)
  Log Koa (Koawin est  ): 10.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.369 
       Octanol/air (Koa) model:  0.00439 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.93 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.26 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.3331 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.962 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.579E+004
      Log Koc:  4.981 

 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 = 3.004 (BCF = 1008)
       log Kow used: 6.76 (estimated)

 Volatilization from Water:
    Henry LC:  7.88E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      141.1  hours   (5.879 days)
    Half-Life from Model Lake :       1696  hours   (70.68 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.93  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       0.0689          5.92         1000       
   Water     2.24            900          1000       
   Soil      32.4            1.8e+003     1000       
   Sediment  65.3            8.1e+003     0          
     Persistence Time: 3.12e+003 hr

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