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ChemSpider 2D Image | 4-chloro-7-methyl-5,6,7,8,9,14-hexahydrodibenz(d,g)azecin-3-ol | C18H20ClNO

4-chloro-7-methyl-5,6,7,8,9,14-hexahydrodibenz(d,g)azecin-3-ol

  • Molecular FormulaC18H20ClNO
  • Average mass301.810 Da
  • Monoisotopic mass301.123352 Da
  • ChemSpider ID9856327

More details:

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

4-Chlor-7-methyl-5,6,7,8,9,14-hexahydrodibenzo[d,g]azecin-3-ol [German] [ACD/IUPAC Name]
4-chloro-7-methyl-5,6,7,8,9,14-hexahydrodibenz(d,g)azecin-3-ol
4-Chloro-7-methyl-5,6,7,8,9,14-hexahydrodibenzo[d,g]azecin-3-ol [ACD/IUPAC Name]
4-Chloro-7-méthyl-5,6,7,8,9,14-hexahydrodibenzo[d,g]azécin-3-ol [French] [ACD/IUPAC Name]
Dibenz[d,g]azecin-3-ol, 4-chloro-5,6,7,8,9,14-hexahydro-7-methyl- [ACD/Index Name]
4-Chloro-3-hydroxy-7-methyl-5,6,7,8,9,14-hexahydrodibenzo[d,g]azecine
CHEMBL203637

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

Density: 1.2±0.1 g/cm3
Boiling Point: 447.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 224.7±28.7 °C
Index of Refraction: 1.591
Molar Refractivity: 87.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 3.89
ACD/KOC (pH 5.5): 14.10
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 123.88
ACD/KOC (pH 7.4): 449.08
Polar Surface Area: 23 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 258.5±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-009  (Modified Grain method)
    Subcooled liquid VP: 3.09E-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):  1.696
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3126 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.53E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.459E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -7.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5553
   Biowin2 (Non-Linear Model)     :   0.0439
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1145  (months      )
   Biowin4 (Primary Survey Model) :   3.0161  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1149
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3326
 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):  4.12E-006 Pa (3.09E-008 mm Hg)
  Log Koa (Koawin est  ): 12.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.728 
       Octanol/air (Koa) model:  0.298 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.7601 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.669 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    58.900814 E-17 cm3/molecule-sec
      Half-Life =     0.019 Days (at 7E11 mol/cm3)
      Half-Life =     28.017 Min
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4011
      Log Koc:  3.603 

 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 = 2.771 (BCF = 589.6)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.53E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.558E+006  hours   (6.49E+004 days)
    Half-Life from Model Lake : 1.699E+007  hours   (7.08E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.00818         0.346        1000       
   Water     11.4            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  11.5            1.3e+004     0          
     Persistence Time: 1.9e+003 hr

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