ChemSpider 2D Image | (1'R,3S,4'S,7'Z,8'R,9'S)-7'-Ethylidene-1,6-dimethoxyspiro[indole-3,2'-[11]oxa[5]azatricyclo[6.3.1.0~4,9~]dodecan]-2(1H)-one | C21H26N2O4

(1'R,3S,4'S,7'Z,8'R,9'S)-7'-Ethylidene-1,6-dimethoxyspiro[indole-3,2'-[11]oxa[5]azatricyclo[6.3.1.04,9]dodecan]-2(1H)-one

  • Molecular FormulaC21H26N2O4
  • Average mass370.442 Da
  • Monoisotopic mass370.189270 Da
  • ChemSpider ID9307522

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1'R,3S,4'S,7'Z,8'R,9'S)-7'-Ethylidene-1,6-dimethoxyspiro[indole-3,2'-[11]oxa[5]azatricyclo[6.3.1.04,9]dodecan]-2(1H)-one [ACD/IUPAC Name]
(1R,2S,4S,7Z,8R,9S)-7-ethylidene-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one
82375-30-2 [RN]
Humantenirine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 531.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 275.0±32.9 °C
Index of Refraction: 1.624
Molar Refractivity: 100.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): -0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.53
Polar Surface Area: 60 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 55.2±5.0 dyne/cm
Molar Volume: 284.6±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-010  (Modified Grain method)
    Subcooled liquid VP: 2.26E-008 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):  55.7
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  486.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.916E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -13.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3256
   Biowin2 (Non-Linear Model)     :   0.0172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1260  (months      )
   Biowin4 (Primary Survey Model) :   3.2705  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0684
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3209
 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):  3.01E-006 Pa (2.26E-008 mm Hg)
  Log Koa (Koawin est  ): 16.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  3.52E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 434.0269 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.743 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1462
      Log Koc:  3.165 

 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 = 1.033 (BCF = 10.79)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.707E+012  hours   (1.545E+011 days)
    Half-Life from Model Lake : 4.044E+013  hours   (1.685E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       1.09e-007       0.307        1000       
   Water     18.3            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 2.14e+003 hr

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