ChemSpider 2D Image | 1-Heptyl-2-methyl-9H-carbazol-3-ol | C20H25NO

1-Heptyl-2-methyl-9H-carbazol-3-ol

  • Molecular FormulaC20H25NO
  • Average mass295.419 Da
  • Monoisotopic mass295.193604 Da
  • ChemSpider ID115729

More details:

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

1-Heptyl-2-methyl-9H-carbazol-3-ol [ACD/IUPAC Name]
1-Heptyl-2-methyl-9H-carbazol-3-ol [German] [ACD/IUPAC Name]
1-Heptyl-2-méthyl-9H-carbazol-3-ol [French] [ACD/IUPAC Name]
9H-Carbazol-3-ol, 1-heptyl-2-methyl- [ACD/Index Name]
126168-32-9 [RN]
9H-Carbazol-3-ol,1-heptyl-2-methyl-
Carazostatin
Carazostatin, Streptomyces chromofuscus
Carbazostatin

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

DC 118 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 497.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 254.5±27.3 °C
Index of Refraction: 1.639
Molar Refractivity: 95.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.09
ACD/LogD (pH 5.5): 7.53
ACD/BCF (pH 5.5): 313997.25
ACD/KOC (pH 5.5): 299401.84
ACD/LogD (pH 7.4): 7.53
ACD/BCF (pH 7.4): 313961.72
ACD/KOC (pH 7.4): 299367.97
Polar Surface Area: 36 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 266.0±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) =  6.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-009  (Modified Grain method)
    Subcooled liquid VP: 1.05E-007 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):  0.002842
       log Kow used: 6.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0037729 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.886E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.50  (KowWin est)
  Log Kaw used:  -7.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7067
   Biowin2 (Non-Linear Model)     :   0.6928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6164  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4848  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0141
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5991
 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):  1.4E-005 Pa (1.05E-007 mm Hg)
  Log Koa (Koawin est  ): 14.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.214 
       Octanol/air (Koa) model:  74.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.886 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.3931 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.517E+005
      Log Koc:  5.546 

 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 = 4.306 (BCF = 2.023e+004)
       log Kow used: 6.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.962E+006  hours   (1.651E+005 days)
    Half-Life from Model Lake : 4.322E+007  hours   (1.801E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.43  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.66  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       0.00682         1.23         1000       
   Water     2.35            900          1000       
   Soil      39              1.8e+003     1000       
   Sediment  58.6            8.1e+003     0          
     Persistence Time: 3.42e+003 hr

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