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Search term: IVFYNVUWEOJAST-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 1-(3,6-Dichloro-9H-carbazol-9-yl)-3-(1,8,8-trimethyl-3-azabicyclo[3.2.1]oct-3-yl)-2-propanol | C25H30Cl2N2O

1-(3,6-Dichloro-9H-carbazol-9-yl)-3-(1,8,8-trimethyl-3-azabicyclo[3.2.1]oct-3-yl)-2-propanol

  • Molecular FormulaC25H30Cl2N2O
  • Average mass445.424 Da
  • Monoisotopic mass444.173523 Da
  • ChemSpider ID2113567

More details:






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

1-(3,6-Dichlor-9H-carbazol-9-yl)-3-(1,8,8-trimethyl-3-azabicyclo[3.2.1]oct-3-yl)-2-propanol [German] [ACD/IUPAC Name]
1-(3,6-Dichloro-9H-carbazol-9-yl)-3-(1,8,8-trimethyl-3-azabicyclo[3.2.1]oct-3-yl)-2-propanol [ACD/IUPAC Name]
1-(3,6-Dichloro-9H-carbazol-9-yl)-3-(1,8,8-triméthyl-3-azabicyclo[3.2.1]oct-3-yl)-2-propanol [French] [ACD/IUPAC Name]
1-(3,6-Dichloro-9H-carbazol-9-yl)-3-(1,8,8-trimethyl-3-azabicyclo[3.2.1]oct-3-yl)propan-2-ol
9H-Carbazole-9-ethanol, 3,6-dichloro-α-[(1,8,8-trimethyl-3-azabicyclo[3.2.1]oct-3-yl)methyl]- [ACD/Index Name]
1-(3,6-dichloro-9H-carbazol-9-yl)-3-{1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl}propan-2-ol
1-(3,6-dichlorocarbazol-9-yl)-3-(5,8,8-trimethyl-3-azabicyclo[3.2.1]octan-3-yl)propan-2-ol
328113-22-0 [RN]

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

BAS 00340445 [DBID]
ChemDiv1_019300 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 402.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 197.2±23.2 °C
Index of Refraction: 1.652
Molar Refractivity: 123.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.69
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 122.35
ACD/KOC (pH 5.5): 150.87
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 1778.11
ACD/KOC (pH 7.4): 2192.50
Polar Surface Area: 28 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 47.0±7.0 dyne/cm
Molar Volume: 337.8±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) =  6.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-014  (Modified Grain method)
    Subcooled liquid VP: 8.29E-012 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):  0.002028
       log Kow used: 6.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036979 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.376E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.78  (KowWin est)
  Log Kaw used:  -11.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2437
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2825  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4090  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1991
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9448
 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):  1.11E-009 Pa (8.29E-012 mm Hg)
  Log Koa (Koawin est  ): 18.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E+003 
       Octanol/air (Koa) model:  5.96E+005 
   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 =  62.4501 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.055 Hrs
   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    :  1.859E+006
      Log Koc:  6.269 

 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 = 3.873 (BCF = 7467)
       log Kow used: 6.78 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.036E+010  hours   (8.482E+008 days)
    Half-Life from Model Lake : 2.221E+011  hours   (9.253E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.72  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.94  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       0.00574         4.11         1000       
   Water     0.771           4.32e+003    1000       
   Soil      49.9            8.64e+003    1000       
   Sediment  49.3            3.89e+004    0          
     Persistence Time: 1.28e+004 hr




                    

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