ChemSpider 2D Image | 2-chlorohypoxanthine | C5H3ClN4O

2-chlorohypoxanthine

  • Molecular FormulaC5H3ClN4O
  • Average mass170.557 Da
  • Monoisotopic mass169.999542 Da
  • ChemSpider ID85704

More details:

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

2-Chlor-1,7-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Chloro-1,7-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Chloro-1,7-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
2-chloro-9h-purin-6-ol
2-chlorohypoxanthine
6H-Purin-6-one, 2-chloro-1,7-dihydro-
7H-Purin-6-ol, 2-chloro- [ACD/Index Name]
9H-purin-6-ol, 2-chloro-
13368-14-4 [RN]
2-CHLORO-1,7-DIHYDRO-PURIN-6-ONE
More...

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

MFCD00127838 [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 478.6±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.1±3.0 kJ/mol
    Flash Point: 243.2±23.7 °C
    Index of Refraction: 1.808
    Molar Refractivity: 39.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.24
    ACD/LogD (pH 5.5): -2.60
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 75 Å2
    Polarizability: 15.7±0.5 10-24cm3
    Surface Tension: 119.7±3.0 dyne/cm
    Molar Volume: 91.9±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) =  -0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-009  (Modified Grain method)
    Subcooled liquid VP: 8.52E-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):  1.462e+005
       log Kow used: -0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.689E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.44  (KowWin est)
  Log Kaw used:  -11.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3212
   Biowin2 (Non-Linear Model)     :   0.0402
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5141  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3927  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0563
   Biowin6 (MITI Non-Linear Model):   0.0156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4482
 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):  1.14E-005 Pa (8.52E-008 mm Hg)
  Log Koa (Koawin est  ): 10.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.264 
       Octanol/air (Koa) model:  0.0243 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.905 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  0.661 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.7654 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.387 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.3
      Log Koc:  1.560 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.44 (estimated)

 Volatilization from Water:
    Henry LC:  8.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.524E+009  hours   (3.552E+008 days)
    Half-Life from Model Lake : 9.299E+010  hours   (3.875E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.89e-005       4.77         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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