ChemSpider 2D Image | (−)-Anominine | C28H39NO

(−)-Anominine

  • Molecular FormulaC28H39NO
  • Average mass405.615 Da
  • Monoisotopic mass405.303162 Da
  • ChemSpider ID156647

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(−)-Anominine
(1R,4S,4aR,8S,8aR)-8-(1H-Indol-3-ylmethyl)-4,4a-dimethyl-7-methylen-8a-(4-methyl-3-penten-1-yl)decahydro-1-naphthalinol [German] [ACD/IUPAC Name]
(1R,4S,4aR,8S,8aR)-8-(1H-Indol-3-ylméthyl)-4,4a-diméthyl-7-méthylène-8a-(4-méthyl-3-pentén-1-yl)décahydro-1-naphtalénol [French] [ACD/IUPAC Name]
(1R,4S,4aR,8S,8aR)-8-(1H-Indol-3-ylmethyl)-4,4a-dimethyl-7-methylene-8a-(4-methyl-3-penten-1-yl)decahydro-1-naphthalenol [ACD/IUPAC Name]
1-Naphthalenol, decahydro-8-(1H-indol-3-ylmethyl)-4,4a-dimethyl-7-methylene-8a-(4-methyl-3-penten-1-yl)-, (1R,4S,4aR,8S,8aR)- [ACD/Index Name]
Anominine
120991-21-1 [RN]
1-NAPHTHALENOL,DECAHYDRO-8-(1H-INDOL-3-YLMETHYL)-4,4A-DIMETHYL-7-METHYLENE-8A-(4-METHYL-3-PENTEN-1-YL)-,(1S,4R,4AS,8R,8AS)-
Nominine (Aspergillus)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 543.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 282.5±25.4 °C
Index of Refraction: 1.585
Molar Refractivity: 127.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.58
ACD/LogD (pH 5.5): 7.66
ACD/BCF (pH 5.5): 394158.75
ACD/KOC (pH 5.5): 352333.69
ACD/LogD (pH 7.4): 7.66
ACD/BCF (pH 7.4): 394158.75
ACD/KOC (pH 7.4): 352333.69
Polar Surface Area: 36 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 380.1±5.0 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) =  8.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-013  (Modified Grain method)
    Subcooled liquid VP: 3.32E-011 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):  7.409e-005
       log Kow used: 8.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00034262 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.772E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.88  (KowWin est)
  Log Kaw used:  -7.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4000
   Biowin2 (Non-Linear Model)     :   0.0110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9637  (months      )
   Biowin4 (Primary Survey Model) :   3.0166  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0224
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1471
 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):  4.43E-009 Pa (3.32E-011 mm Hg)
  Log Koa (Koawin est  ): 16.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  678 
       Octanol/air (Koa) model:  3.3E+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 = 364.2879 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.140 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.053E+006
      Log Koc:  6.704 

 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 = 2.238 (BCF = 172.9)
       log Kow used: 8.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.545E+005  hours   (3.56E+004 days)
    Half-Life from Model Lake : 9.322E+006  hours   (3.884E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00332         0.33         1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.7e+003 hr

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