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ChemSpider 2D Image | 6-Chloro-7-deazapurine | C6H4ClN3

6-Chloro-7-deazapurine

  • Molecular FormulaC6H4ClN3
  • Average mass153.569 Da
  • Monoisotopic mass153.009369 Da
  • ChemSpider ID4512284

More details:

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

3680-69-1 [RN]
4-Chlor-7H-pyrrolo[2,3-d]pyrimidin [ACD/IUPAC Name]
4-Chlor-7H-pyrrolo[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
4-Chloro-7H-pyrrolo[2,3-d]pyrimidine [ACD/IUPAC Name]
4-Chloro-7H-pyrrolo[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
607871 [Beilstein]
6-Chloro-7-deazapurine
T56 BM GN INJ FG [WLN]
16372-08-0 [RN]
1H-pyrrolo[2,3-d]pyrimidine, 4-chloro- [ACD/Index Name]
More...

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

MFCD01686865 [DBID]
CCRIS 4693 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.720
Molar Refractivity: 39.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 2.33
ACD/KOC (pH 5.5): 63.69
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 2.34
ACD/KOC (pH 7.4): 63.89
Polar Surface Area: 42 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 74.8±3.0 dyne/cm
Molar Volume: 100.3±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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000662  (Modified Grain method)
    Subcooled liquid VP: 0.00303 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):  2.052e+004
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16913 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.519E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -6.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4920
   Biowin2 (Non-Linear Model)     :   0.2337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6532  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4608  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2861
   Biowin6 (MITI Non-Linear Model):   0.1460
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1475
 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):  0.404 Pa (0.00303 mm Hg)
  Log Koa (Koawin est  ): 6.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43E-006 
       Octanol/air (Koa) model:  1.2E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000268 
       Mackay model           :  0.000594 
       Octanol/air (Koa) model:  9.57E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.3330 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.185 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000431 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  178.5
      Log Koc:  2.252 

 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: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.239E+004  hours   (1350 days)
    Half-Life from Model Lake : 3.535E+005  hours   (1.473E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.12            2.37         1000       
   Water     48.5            900          1000       
   Soil      51.3            1.8e+003     1000       
   Sediment  0.0972          8.1e+003     0          
     Persistence Time: 705 hr

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