ChemSpider 2D Image | MFCD00674534 | C19H18O

MFCD00674534

  • Molecular FormulaC19H18O
  • Average mass262.346 Da
  • Monoisotopic mass262.135773 Da
  • ChemSpider ID4720767

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(4-Methoxyphenyl)-6-phenylhexatriene
1-Methoxy-4-[(1E,3E,5E)-6-phenyl-1,3,5-hexatrien-1-yl]benzene [ACD/IUPAC Name]
1-Méthoxy-4-[(1E,3E,5E)-6-phényl-1,3,5-hexatrién-1-yl]benzène [French] [ACD/IUPAC Name]
1-Methoxy-4-[(1E,3E,5E)-6-phenyl-1,3,5-hexatrien-1-yl]benzol [German] [ACD/IUPAC Name]
3893-10-5 [RN]
4'-Methoxydiphenylhexatriene
Benzene, 1-methoxy-4-[(1E,3E,5E)-6-phenyl-1,3,5-hexatrien-1-yl]- [ACD/Index Name]
MFCD00674534
1- -6-PHENYLHEXATRIENE
BENZENE, 1-METHOXY-4-(6-PHENYL-1,3,5-HEXATRIENYL)-

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

1968057 [DBID]
65221_FLUKA [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 448.8±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 183.9±12.2 °C
Index of Refraction: 1.631
Molar Refractivity: 89.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1702.10
ACD/KOC (pH 5.5): 7150.50
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1702.10
ACD/KOC (pH 7.4): 7150.50
Polar Surface Area: 9 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 249.9±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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-006  (Modified Grain method)
    Subcooled liquid VP: 3.41E-005 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):  0.1153
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051827 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-005  atm-m3/mole
   Group Method:   7.56E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.721E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -3.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8826
   Biowin2 (Non-Linear Model)     :   0.9655
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5833  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2384
   Biowin6 (MITI Non-Linear Model):   0.0792
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1473
 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):  0.00455 Pa (3.41E-005 mm Hg)
  Log Koa (Koawin est  ): 9.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00066 
       Octanol/air (Koa) model:  0.000708 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0233 
       Mackay model           :  0.0501 
       Octanol/air (Koa) model:  0.0536 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.5199 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 197.9799 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.670 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.648 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.770000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    11.820000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.554 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.327 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0367 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.716E+005
      Log Koc:  5.234 

 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 = 4.027 (BCF = 1.065e+004)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      127.1  hours   (5.295 days)
    Half-Life from Model Lake :       1522  hours   (63.43 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.89  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0164          0.879        1000       
   Water     3.55            900          1000       
   Soil      33.8            1.8e+003     1000       
   Sediment  62.6            8.1e+003     0          
     Persistence Time: 2.56e+003 hr

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