ChemSpider 2D Image | 4-Chloro-7,8,9,10-tetrahydro-6H-azepino[2,1-f]purine | C10H11ClN4

4-Chloro-7,8,9,10-tetrahydro-6H-azepino[2,1-f]purine

  • Molecular FormulaC10H11ClN4
  • Average mass222.674 Da
  • Monoisotopic mass222.067230 Da
  • ChemSpider ID672167

More details:






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

4-Chlor-7,8,9,10-tetrahydro-6H-azepino[2,1-f]purin [German] [ACD/IUPAC Name]
4-Chloro-6,7,8,9-tetrahydro-5H-1,3,4b,10-tetraaza-benzo[a]azulene
4-Chloro-7,8,9,10-tetrahydro-6H-azepino[2,1-f]purine [ACD/IUPAC Name]
4-Chloro-7,8,9,10-tétrahydro-6H-azépino[2,1-f]purine [French] [ACD/IUPAC Name]
6H-Azepino[2,1-f]purine, 4-chloro-7,8,9,10-tetrahydro- [ACD/Index Name]
150012-99-0 [RN]
4-chloro-7,8,9,10-tetrahydro-6H-purino[7,8-a]azepine
AB00079976-01
AC1LGC6O
AGN-PC-0JW5BR
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-262/36680026 [DBID]
BAS 01624759 [DBID]
ZINC00248185 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 430.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 214.2±23.2 °C
Index of Refraction: 1.763
Molar Refractivity: 58.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.16
ACD/KOC (pH 5.5): 182.94
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.16
ACD/KOC (pH 7.4): 182.94
Polar Surface Area: 44 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 61.4±7.0 dyne/cm
Molar Volume: 142.3±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-007  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  374.9
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2475.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.236E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -5.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5138
   Biowin2 (Non-Linear Model)     :   0.1691
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4256  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2926  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0873
   Biowin6 (MITI Non-Linear Model):   0.0399
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2635
 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):  0.00201 Pa (1.51E-005 mm Hg)
  Log Koa (Koawin est  ): 7.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00149 
       Octanol/air (Koa) model:  5.08E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0511 
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  0.000406 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.9240 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.675 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0788 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  404.6
      Log Koc:  2.607 

 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 = 1.057 (BCF = 11.4)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3885  hours   (161.9 days)
    Half-Life from Model Lake :  4.25E+004  hours   (1771 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.50  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.311           7.35         1000       
   Water     24.9            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  0.141           8.1e+003     0          
     Persistence Time: 949 hr




                    

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