ChemSpider 2D Image | (4S,5aR)-5-Ethyl-2-methyl-4-propyl-4,5,5a,6-tetrahydrodibenzo[cd,f]indole-9,10-diol | C21H25NO2

(4S,5aR)-5-Ethyl-2-methyl-4-propyl-4,5,5a,6-tetrahydrodibenzo[cd,f]indole-9,10-diol

  • Molecular FormulaC21H25NO2
  • Average mass323.429 Da
  • Monoisotopic mass323.188538 Da
  • ChemSpider ID128738

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4S,5aR)-5-Ethyl-2-methyl-4-propyl-4,5,5a,6-tetrahydrodibenzo[cd,f]indol-9,10-diol [German] [ACD/IUPAC Name]
(4S,5aR)-5-Ethyl-2-methyl-4-propyl-4,5,5a,6-tetrahydrodibenzo[cd,f]indole-9,10-diol [ACD/IUPAC Name]
(4S,5aR)-5-Éthyl-2-méthyl-4-propyl-4,5,5a,6-tétrahydrodibenzo[cd,f]indole-9,10-diol [French] [ACD/IUPAC Name]
Dibenz(cd,f)indole-9,10-diol, 5-ethyl-4,5,5a,6-tetrahydro-2-methyl-4-propyl-, (4S-trans)-
Dibenz[cd,f]indole-9,10-diol, 5-ethyl-4,5,5a,6-tetrahydro-2-methyl-4-propyl-, (4S,5aR)- [ACD/Index Name]
5-Ethyl 4,5,5a,6-tetrahydro-9,10-dihydroxy-2-methyl 4-n-propyldibenz(cd,f)indol
88763-89-7 [RN]
Sdz 205-152
Sdz-205-152

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

Density: 1.2±0.1 g/cm3
Boiling Point: 493.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 254.3±27.4 °C
Index of Refraction: 1.618
Molar Refractivity: 96.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 194.67
ACD/KOC (pH 5.5): 771.78
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1835.01
ACD/KOC (pH 7.4): 7275.03
Polar Surface Area: 44 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 275.8±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-012  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  3.057
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.055135 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 :   8.82E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.172E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -8.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7604
   Biowin2 (Non-Linear Model)     :   0.2701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4747  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2835  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2069
   Biowin6 (MITI Non-Linear Model):   0.0497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8179
 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):  1.79E-008 Pa (1.34E-010 mm Hg)
  Log Koa (Koawin est  ): 12.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  168 
       Octanol/air (Koa) model:  0.782 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 414.8396 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.564 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   758.335022 E-17 cm3/molecule-sec
      Half-Life =     0.002 Days (at 7E11 mol/cm3)
      Half-Life =      2.176 Min
   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    :  685.4
      Log Koc:  2.836 

 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 = 2.425 (BCF = 266.1)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  8.82E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.194E+007  hours   (4.974E+005 days)
    Half-Life from Model Lake : 1.302E+008  hours   (5.427E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.0015          0.0343       1000       
   Water     17              900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  4.61            8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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