ChemSpider 2D Image | MFCD00220347 | C23H21NO

MFCD00220347

  • Molecular FormulaC23H21NO
  • Average mass327.419 Da
  • Monoisotopic mass327.162323 Da
  • ChemSpider ID2010795

More details:

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

1',3',3'-Trimethyl-1',3'-dihydrospiro[benzo[f]chromene-3,2'-indole] [ACD/IUPAC Name]
1',3',3'-TRIMETHYLSPIRO[BENZO[F]CHROMENE-3,2'-INDOLINE]
1,3,3-Trimethylspiro[indoline-2,3′-[3H]-naphtho[2,1-b]pyran]
MFCD00220347
Spiro[2H-indole-2,3'-[3H]naphtho[2,1-b]pyran], 1,3-dihydro-1,3,3-trimethyl- [ACD/Index Name]
1,3,3-Trimethylindoline-2-spiro-2'-(5',6'-benzo)-α-chromen
1,3,3-trimethylindolino-&β;-naphthopyrylospiran[photochromiccompound]
1,3,3-TRIMETHYLINDOLINO-β-NAPHTHOPYRYLOSPIRAN
1,3,3-Trimethylindolino-β-naphthopyrylospiran [Photochromic Compound]
1',3',3'-trimethylspiro[benzo[f]chromene-3,2'-indole]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1088/0051091 [DBID]
BAS 00398944 [DBID]
ChemDiv1_019073 [DBID]
EU-0067023 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 492.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 142.8±31.0 °C
Index of Refraction: 1.700
Molar Refractivity: 102.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.09
ACD/LogD (pH 5.5): 5.84
ACD/BCF (pH 5.5): 16228.77
ACD/KOC (pH 5.5): 35865.55
ACD/LogD (pH 7.4): 5.84
ACD/BCF (pH 7.4): 16311.07
ACD/KOC (pH 7.4): 36047.43
Polar Surface Area: 12 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 266.3±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) =  7.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-008  (Modified Grain method)
    Subcooled liquid VP: 6.81E-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):  0.002045
       log Kow used: 7.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0020741 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 :   1.65E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.928E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.75  (KowWin est)
  Log Kaw used:  -5.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1505
   Biowin2 (Non-Linear Model)     :   0.0063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7384  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8576  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0795
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0693
 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):  9.08E-005 Pa (6.81E-007 mm Hg)
  Log Koa (Koawin est  ): 12.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.033 
       Octanol/air (Koa) model:  2.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.544 
       Mackay model           :  0.726 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 296.5386 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.970 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): 0.635 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.286E+005
      Log Koc:  5.359 

 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 = 3.785 (BCF = 6099)
       log Kow used: 7.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6423  hours   (267.6 days)
    Half-Life from Model Lake : 7.022E+004  hours   (2926 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.00351         0.812        1000       
   Water     0.763           4.32e+003    1000       
   Soil      39.8            8.64e+003    1000       
   Sediment  59.4            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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