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ChemSpider 2D Image | 8-OH-PBZI | C15H21NO

8-OH-PBZI

  • Molecular FormulaC15H21NO
  • Average mass231.333 Da
  • Monoisotopic mass231.162308 Da
  • ChemSpider ID8529297
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3aS,9bR)-3-Propyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indol-8-ol [German] [ACD/IUPAC Name]
(3aS,9bR)-3-Propyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indol-8-ol [ACD/IUPAC Name]
(3aS,9bR)-3-Propyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indol-8-ol [French] [ACD/IUPAC Name]
1H-Benz[e]indol-8-ol, 2,3,3a,4,5,9b-hexahydro-3-propyl-, (3aS,9bR)- [ACD/Index Name]
8-OH-PBZI

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

Density: 1.1±0.1 g/cm3
Boiling Point: 365.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 176.8±26.5 °C
Index of Refraction: 1.565
Molar Refractivity: 69.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.07
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.63
Polar Surface Area: 23 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 214.1±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-007  (Modified Grain method)
    Subcooled liquid VP: 3.27E-006 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):  159.8
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.161 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.819E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -6.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5909
   Biowin2 (Non-Linear Model)     :   0.2008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5931  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3554  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3218
   Biowin6 (MITI Non-Linear Model):   0.0881
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7553
 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):  0.000436 Pa (3.27E-006 mm Hg)
  Log Koa (Koawin est  ): 8.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00688 
       Octanol/air (Koa) model:  0.000197 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.199 
       Mackay model           :  0.355 
       Octanol/air (Koa) model:  0.0155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 324.5418 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.729 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.203750 E-17 cm3/molecule-sec
      Half-Life =     0.140 Days (at 7E11 mol/cm3)
      Half-Life =      3.353 Hrs
   Fraction sorbed to airborne particulates (phi): 0.277 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  838.5
      Log Koc:  2.924 

 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 = 1.349 (BCF = 22.34)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.407E+004  hours   (2669 days)
    Half-Life from Model Lake :  6.99E+005  hours   (2.913E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.0256          0.64         1000       
   Water     20.3            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  0.226           8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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