Found 310 results

Search term: MF = 'C_{25}H_{23}NO'
ChemSpider 2D Image | 1'-Allyl-3',3'-dimethyl-1',3'-dihydrospiro[benzo[f]chromene-3,2'-indole] | C25H23NO

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

  • Molecular FormulaC25H23NO
  • Average mass353.456 Da
  • Monoisotopic mass353.177979 Da
  • ChemSpider ID2560647

More details:

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

1'-Allyl-3',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], 1,3-dihydro-3,3-dimethyl-1-(2-propen-1-yl)- [ACD/Index Name]
17,17-dimethyl-15-prop-2-enylspiro[3H-benzo[f]chromene-3,2'-indoline]
296877-90-2 [RN]
3',3'-dimethyl-1'-(prop-2-en-1-yl)-1',3'-dihydrospiro[benzo[f]chromene-3,2'-indole]
3',3'-dimethyl-1'-prop-2-enylspiro[benzo[f]chromene-3,2'-indole]

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

A2016/0084617 [DBID]
ChemDiv1_025817 [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: 514.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 148.6±32.4 °C
    Index of Refraction: 1.687
    Molar Refractivity: 111.9±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.88
    ACD/LogD (pH 5.5): 6.42
    ACD/BCF (pH 5.5): 44529.45
    ACD/KOC (pH 5.5): 73951.27
    ACD/LogD (pH 7.4): 6.42
    ACD/BCF (pH 7.4): 44578.86
    ACD/KOC (pH 7.4): 74033.31
    Polar Surface Area: 12 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 53.9±5.0 dyne/cm
    Molar Volume: 293.9±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) =  8.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-009  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  0.0002704
       log Kow used: 8.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00019536 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 :   2.17E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.040E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.59  (KowWin est)
  Log Kaw used:  -5.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1381
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6809  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8200  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0696
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1843
 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):  2.52E-005 Pa (1.89E-007 mm Hg)
  Log Koa (Koawin est  ): 13.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  10.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.811 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 330.2600 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.318 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 Hrs
   Fraction sorbed to airborne particulates (phi): 0.858 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.148E+005
      Log Koc:  5.911 

 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 = 2.626 (BCF = 423.2)
       log Kow used: 8.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5075  hours   (211.4 days)
    Half-Life from Model Lake : 5.552E+004  hours   (2313 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       0.00307         0.711        1000       
   Water     0.748           4.32e+003    1000       
   Soil      39.7            8.64e+003    1000       
   Sediment  59.6            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

    Click to predict properties on the Chemicalize site


    Advertisement