Found 9 results

Search term: MF = 'C_{30}H_{19}NO_{5}'
ChemSpider 2D Image | 5-(1-Naphthyl)-3-phenyl-3a,6a-dihydrospiro[furo[3,4-c]pyrrole-1,2'-indene]-1',3',4,6(3H,5H)-tetrone | C30H19NO5

5-(1-Naphthyl)-3-phenyl-3a,6a-dihydrospiro[furo[3,4-c]pyrrole-1,2'-indene]-1',3',4,6(3H,5H)-tetrone

  • Molecular FormulaC30H19NO5
  • Average mass473.476 Da
  • Monoisotopic mass473.126312 Da
  • ChemSpider ID2113127

More details:

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

5-(1-Naphthyl)-3-phenyl-3a,6a-dihydrospiro[furo[3,4-c]pyrrole-1,2'-indene]-1',3',4,6(3H,5H)-tetrone [ACD/IUPAC Name]
Spiro[1H-furo[3,4-c]pyrrole-1,2'-[2H]indene]-1',3',4,6(3H,5H)-tetrone, 3a,6a-dihydro-5-(1-naphthalenyl)-3-phenyl- [ACD/Index Name]
5-(1-naphthyl)-1-phenyldihydrospiro[1H-furo[3,4-c]pyrrole-3,2'-(1'H)-indene]-1',3',4,6(2'H,3H,5H)-tertrone
5-(naphthalen-1-yl)-3-phenyl-3a,6a-dihydrospiro[furo[3,4-c]pyrrole-1,2'-indene]-1',3',4,6(3H,5H)-tetrone

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

AG-664/32342044 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 794.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.6±3.0 kJ/mol
Flash Point: 434.5±32.9 °C
Index of Refraction: 1.758
Molar Refractivity: 130.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.00
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 4975.44
ACD/KOC (pH 5.5): 15409.36
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 4975.44
ACD/KOC (pH 7.4): 15409.36
Polar Surface Area: 81 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 77.6±5.0 dyne/cm
Molar Volume: 318.1±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  741.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-018  (Modified Grain method)
    Subcooled liquid VP: 1.28E-014 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):  12.87
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16333 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.06E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.508E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -16.684  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1326
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9091  (months      )
   Biowin4 (Primary Survey Model) :   2.9619  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2453
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7359
 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):  1.71E-012 Pa (1.28E-014 mm Hg)
  Log Koa (Koawin est  ): 18.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E+006 
       Octanol/air (Koa) model:  2.06E+006 
   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 = 184.3842 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.696 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.679E+004
      Log Koc:  4.566 

 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 = 0.186 (BCF = 1.536)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.06E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.518E+015  hours   (1.049E+014 days)
    Half-Life from Model Lake : 2.747E+016  hours   (1.144E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.000595        1.39         1000       
   Water     18.5            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 2.11e+003 hr

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