ChemSpider 2D Image | 2-(4-Methylphenyl)-4-phenylchromane | C22H20O

2-(4-Methylphenyl)-4-phenylchromane

  • Molecular FormulaC22H20O
  • Average mass300.394 Da
  • Monoisotopic mass300.151428 Da
  • ChemSpider ID4196826

More details:






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

2-(4-Methylphenyl)-4-phenylchroman [German] [ACD/IUPAC Name]
2-(4-Methylphenyl)-4-phenylchromane [ACD/IUPAC Name]
2-(4-Méthylphényl)-4-phénylchromane [French] [ACD/IUPAC Name]
2H-1-Benzopyran, 3,4-dihydro-2-(4-methylphenyl)-4-phenyl- [ACD/Index Name]
(2R,4S)-2-(4-methylphenyl)-4-phenyl-3,4-dihydro-2H-chromene
2-(4-methylphenyl)-4-phenyl-3,4-dihydro-2H-chromene
343351-26-8 [RN]
AC1NMXIJ
AGN-PC-0K2F4O
MCULE-4839969130
More...

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

AE-477/13519151 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 435.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 216.9±24.4 °C
Index of Refraction: 1.606
Molar Refractivity: 93.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.22
ACD/LogD (pH 5.5): 5.98
ACD/BCF (pH 5.5): 20606.92
ACD/KOC (pH 5.5): 42614.43
ACD/LogD (pH 7.4): 5.98
ACD/BCF (pH 7.4): 20606.92
ACD/KOC (pH 7.4): 42614.43
Polar Surface Area: 9 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 271.9±3.0 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) =  6.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-007  (Modified Grain method)
    Subcooled liquid VP: 3.46E-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):  0.05088
       log Kow used: 6.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014117 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.274E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.30  (KowWin est)
  Log Kaw used:  -4.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9739
   Biowin2 (Non-Linear Model)     :   0.9810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3495  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3593  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1622
   Biowin6 (MITI Non-Linear Model):   0.1003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5484
 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):  0.000461 Pa (3.46E-006 mm Hg)
  Log Koa (Koawin est  ): 10.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0065 
       Octanol/air (Koa) model:  0.00809 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.19 
       Mackay model           :  0.342 
       Octanol/air (Koa) model:  0.393 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.1198 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.329 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.266 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.859E+005
      Log Koc:  5.994 

 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 = 4.151 (BCF = 1.416e+004)
       log Kow used: 6.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      687.4  hours   (28.64 days)
    Half-Life from Model Lake :       7644  hours   (318.5 days)

 Removal In Wastewater Treatment:
    Total removal:              93.09  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.31  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       0.0724          4.66         1000       
   Water     3.05            900          1000       
   Soil      32.8            1.8e+003     1000       
   Sediment  64.1            8.1e+003     0          
     Persistence Time: 2.76e+003 hr




                    

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