ChemSpider 2D Image | 6-Chloro-1H-purine | C5H3ClN4

6-Chloro-1H-purine

  • Molecular FormulaC5H3ClN4
  • Average mass154.557 Da
  • Monoisotopic mass154.004623 Da
  • ChemSpider ID4514254

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

6-Chloro-1H-purine [ACD/IUPAC Name]
1H-purine, 6-chloro-
201-745-6 [EINECS]
6-Chlor-1H-purin [German] [ACD/IUPAC Name]
6-Chloro-1H-purine [French] [ACD/IUPAC Name]
6-Chloropurine
7H-Purine, 6-chloro- [ACD/Index Name]
87-42-3 [RN]
UO7520000
1H-Purine, 6-chloro- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00075825 [DBID]
OH8700156W [DBID]
161179_ALDRICH [DBID]
26260_FLUKA [DBID]
511617_ALDRICH [DBID]
AI3-26401 [DBID]
AIDS020977 [DBID]
AIDS-020977 [DBID]
CCRIS 4693 [DBID]
NSC 744 [DBID]
More...

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

Density: 1.7±0.1 g/cm3
Boiling Point: 449.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 258.2±8.8 °C
Index of Refraction: 1.740
Molar Refractivity: 37.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.13
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.02
ACD/KOC (pH 5.5): 35.30
ACD/LogD (pH 7.4): 0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.74
Polar Surface Area: 54 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 91.3±3.0 dyne/cm
Molar Volume: 93.5±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) =  -0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-006  (Modified Grain method)
    Subcooled liquid VP: 6.39E-005 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):  4992
       log Kow used: -0.17 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5000 mg/L (20 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2399e+005 mg/L
    Wat Sol (Exper. database match) =  5000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.232E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.17  (KowWin est)
  Log Kaw used:  -6.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4915
   Biowin2 (Non-Linear Model)     :   0.2312
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6510  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4594  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2749
   Biowin6 (MITI Non-Linear Model):   0.1284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2430
 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):  0.00852 Pa (6.39E-005 mm Hg)
  Log Koa (Koawin est  ): 6.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000352 
       Octanol/air (Koa) model:  4.38E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0126 
       Mackay model           :  0.0274 
       Octanol/air (Koa) model:  3.5E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.3246 E-12 cm3/molecule-sec
      Half-Life =     0.422 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.02 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.35
      Log Koc:  1.287 

 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: -0.17 (estimated)

 Volatilization from Water:
    Henry LC:  9.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.844E+004  hours   (3268 days)
    Half-Life from Model Lake : 8.558E+005  hours   (3.566E+004 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       0.114           10.1         1000       
   Water     47.2            900          1000       
   Soil      52.6            1.8e+003     1000       
   Sediment  0.0911          8.1e+003     0          
     Persistence Time: 888 hr




                    

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