ChemSpider 2D Image | (1S,5S)-3-[(2R)-3-(9H-Carbazol-9-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane | C25H33N2O

(1S,5S)-3-[(2R)-3-(9H-Carbazol-9-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane

  • Molecular FormulaC25H33N2O
  • Average mass377.542 Da
  • Monoisotopic mass377.258728 Da
  • ChemSpider ID5354196

  • Charge - Charge

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,5S)-3-[(2R)-3-(9H-Carbazol-9-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octan [German] [ACD/IUPAC Name]
(1S,5S)-3-[(2R)-3-(9H-Carbazol-9-yl)-2-hydroxypropyl]-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane [ACD/IUPAC Name]
(1S,5S)-3-[(2R)-3-(9H-Carbazol-9-yl)-2-hydroxypropyl]-1,8,8-triméthyl-3-azoniabicyclo[3.2.1]octane [French] [ACD/IUPAC Name]
3-Azoniabicyclo[3.2.1]octane, 3-[(2R)-3-(9H-carbazol-9-yl)-2-hydroxypropyl]-1,8,8-trimethyl-, (1S,5S)- [ACD/Index Name]

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

ZINC01318684 [DBID]

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

Density:
Boiling Point: 355.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 168.7±18.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.42
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 14.99
ACD/KOC (pH 5.5): 34.56
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 308.73
ACD/KOC (pH 7.4): 711.80
Polar Surface Area: 30 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-012  (Modified Grain method)
    Subcooled liquid VP: 4.02E-010 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):  0.06092
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1249 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.798E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -10.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0514
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5932  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5510  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0749
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4060
 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):  5.36E-008 Pa (4.02E-010 mm Hg)
  Log Koa (Koawin est  ): 16.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  56 
       Octanol/air (Koa) model:  4.73E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 263.7697 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.196 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.898E+004
      Log Koc:  4.949 

 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 = 2.927 (BCF = 845.7)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.525E+009  hours   (1.052E+008 days)
    Half-Life from Model Lake : 2.754E+010  hours   (1.148E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       0.00129         0.973        1000       
   Water     2.03            4.32e+003    1000       
   Soil      67.1            8.64e+003    1000       
   Sediment  30.8            3.89e+004    0          
     Persistence Time: 1.02e+004 hr

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