ChemSpider 2D Image | 2-Phenylindeno[2,1-b]pyran-9-carbaldehyde | C19H12O2

2-Phenylindeno[2,1-b]pyran-9-carbaldehyde

  • Molecular FormulaC19H12O2
  • Average mass272.297 Da
  • Monoisotopic mass272.083740 Da
  • ChemSpider ID1773626

More details:

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

2-Phenylindeno[2,1-b]pyran-9-carbaldehyd [German] [ACD/IUPAC Name]
2-Phenylindeno[2,1-b]pyran-9-carbaldehyde [ACD/IUPAC Name]
2-Phénylindéno[2,1-b]pyrane-9-carbaldéhyde [French] [ACD/IUPAC Name]
Indeno[2,1-b]pyran-9-carboxaldehyde, 2-phenyl- [ACD/Index Name]
723319-98-0 [RN]
MFCD03960594

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

ZINC03257647 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 558.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 274.7±23.7 °C
Index of Refraction: 1.697
Molar Refractivity: 80.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 481.36
ACD/KOC (pH 5.5): 2895.47
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 481.36
ACD/KOC (pH 7.4): 2895.47
Polar Surface Area: 26 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 56.4±5.0 dyne/cm
Molar Volume: 209.6±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-007  (Modified Grain method)
    Subcooled liquid VP: 5.21E-006 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):  2.953
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.176 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.264E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -6.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6833
   Biowin2 (Non-Linear Model)     :   0.9909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6331  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6467  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4012
   Biowin6 (MITI Non-Linear Model):   0.1735
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0863
 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):  0.000695 Pa (5.21E-006 mm Hg)
  Log Koa (Koawin est  ): 11.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00432 
       Octanol/air (Koa) model:  0.0277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.135 
       Mackay model           :  0.257 
       Octanol/air (Koa) model:  0.689 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 336.5496 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.883 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1401.779907 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.177 Min
   Fraction sorbed to airborne particulates (phi): 0.196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2897
      Log Koc:  3.462 

 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 = 2.707 (BCF = 509)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.698E+005  hours   (7075 days)
    Half-Life from Model Lake : 1.853E+006  hours   (7.719E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.00078         0.0191       1000       
   Water     15.6            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  9.75            8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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