ChemSpider 2D Image | 3'-Ethyl-1',3'-dimethyl-1',3'-dihydrospiro[benzo[f]chromene-3,2'-indole] | C24H23NO

3'-Ethyl-1',3'-dimethyl-1',3'-dihydrospiro[benzo[f]chromene-3,2'-indole]

  • Molecular FormulaC24H23NO
  • Average mass341.445 Da
  • Monoisotopic mass341.177979 Da
  • ChemSpider ID2498014

More details:

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

3'-Ethyl-1',3'-dimethyl-1',3'-dihydrospiro[benzo[f]chromene-3,2'-indole] [ACD/IUPAC Name]
Spiro[2H-indole-2,3'-[3H]naphtho[2,1-b]pyran], 3-ethyl-1,3-dihydro-1,3-dimethyl- [ACD/Index Name]
209061-32-5 [RN]
3'-ethyl-1',3'-dimethylspiro[benzo[f]chromene-3,2'-indole]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 503.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 145.6±32.4 °C
    Index of Refraction: 1.686
    Molar Refractivity: 107.5±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 6.62
    ACD/LogD (pH 5.5): 6.22
    ACD/BCF (pH 5.5): 31211.37
    ACD/KOC (pH 5.5): 57277.07
    ACD/LogD (pH 7.4): 6.22
    ACD/BCF (pH 7.4): 31369.64
    ACD/KOC (pH 7.4): 57567.53
    Polar Surface Area: 12 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 54.4±5.0 dyne/cm
    Molar Volume: 282.5±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) =  8.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.21E-009  (Modified Grain method)
    Subcooled liquid VP: 3.51E-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):  0.0006417
       log Kow used: 8.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0006281 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.348E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.24  (KowWin est)
  Log Kaw used:  -5.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1438
   Biowin2 (Non-Linear Model)     :   0.0052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7074  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8373  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0871
   Biowin6 (MITI Non-Linear Model):   0.0133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0433
 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):  4.68E-005 Pa (3.51E-007 mm Hg)
  Log Koa (Koawin est  ): 13.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0641 
       Octanol/air (Koa) model:  4.76 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.698 
       Mackay model           :  0.837 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 297.6874 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.870 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.768 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.542E+005
      Log Koc:  5.657 

 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 = 3.112 (BCF = 1295)
       log Kow used: 8.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4942  hours   (205.9 days)
    Half-Life from Model Lake : 5.407E+004  hours   (2253 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  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       0.00348         0.809        1000       
   Water     0.751           4.32e+003    1000       
   Soil      39.7            8.64e+003    1000       
   Sediment  59.5            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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