ChemSpider 2D Image | Ciclazindol | C17H15ClN2O


  • Molecular FormulaC17H15ClN2O
  • Average mass298.767 Da
  • Monoisotopic mass298.087280 Da
  • ChemSpider ID34683

More details:

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

10-(3-Chlorophenyl)-2,3,4,10-tetrahydropyrimido[1,2-a]indol-10-ol [ACD/IUPAC Name]
10-(3-Chlorophényl)-2,3,4,10-tétrahydropyrimido[1,2-a]indol-10-ol [French] [ACD/IUPAC Name]
10-(3-Chlorphenyl)-2,3,4,10-tetrahydropyrimido[1,2-a]indol-10-ol [German] [ACD/IUPAC Name]
37751-39-6 [RN]
Ciclazindolum [Latin]
Pyrimido(1,2-a)indol-10-ol, 10-(3-chlorophenyl)-2,3,4,10-tetrahydro-
Pyrimido[1,2-a]indol-10-ol, 10-(3-chlorophenyl)-2,3,4,10-tetrahydro- [ACD/Index Name]

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

WY 23409 [DBID]
AIDS128847 [DBID]
AIDS-128847 [DBID]
D03486 [DBID]
NSC300923 [DBID]
Wy-23409 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 475.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 241.3±31.5 °C
Index of Refraction: 1.687
Molar Refractivity: 83.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.72
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.88
Polar Surface Area: 36 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 53.7±7.0 dyne/cm
Molar Volume: 219.7±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-009  (Modified Grain method)
    Subcooled liquid VP: 5.84E-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):  1.017
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.617 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.494E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -9.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2390
   Biowin2 (Non-Linear Model)     :   0.0069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1202  (months      )
   Biowin4 (Primary Survey Model) :   3.0979  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0220
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0239
 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):  7.79E-006 Pa (5.84E-008 mm Hg)
  Log Koa (Koawin est  ): 14.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.385 
       Octanol/air (Koa) model:  105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.2244 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.668 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3215
      Log Koc:  3.507 

 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 = 2.987 (BCF = 970.1)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.883E+008  hours   (1.201E+007 days)
    Half-Life from Model Lake : 3.145E+009  hours   (1.311E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.000275        1.34         1000       
   Water     6.93            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  13.3            1.3e+004     0          
     Persistence Time: 3.27e+003 hr


Click to predict properties on the Chemicalize site

Feedback Form