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Search term: MF = 'C_{27}H_{20}O_{2}'
ChemSpider 2D Image | (2E)-2-(1-Naphthyl)-5,5-diphenyl-2,4-pentadienoic acid | C27H20O2

(2E)-2-(1-Naphthyl)-5,5-diphenyl-2,4-pentadienoic acid

  • Molecular FormulaC27H20O2
  • Average mass376.447 Da
  • Monoisotopic mass376.146332 Da
  • ChemSpider ID4950748

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(1-Naphthyl)-5,5-diphenyl-2,4-pentadienoic acid [ACD/IUPAC Name]
(2E)-2-(1-Naphthyl)-5,5-diphenyl-2,4-pentadiensäure [German] [ACD/IUPAC Name]
1-Naphthaleneacetic acid, α-(3,3-diphenyl-2-propen-1-ylidene)-, (αE)- [ACD/Index Name]
Acide (2E)-2-(1-naphtyl)-5,5-diphényl-2,4-pentadiénoïque [French] [ACD/IUPAC Name]
(E)-α-(3,3-Diphenyl-2-propenylidene)-1-naphthaleneacetic acid
1-Naphthaleneacetic acid, α-(3,3-diphenyl-2-propenylidene)-, (E)-
75226-90-3 [RN]

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

BRN 2299640 [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: 600.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 460.7±22.4 °C
Index of Refraction: 1.679
Molar Refractivity: 118.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.76
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 1810.03
ACD/KOC (pH 5.5): 2395.34
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 40.60
ACD/KOC (pH 7.4): 53.73
Polar Surface Area: 37 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 314.3±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) =  6.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.24E-012  (Modified Grain method)
    Subcooled liquid VP: 1.06E-009 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):  0.01864
       log Kow used: 6.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00099315 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.392E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.74  (KowWin est)
  Log Kaw used:  -9.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8972
   Biowin2 (Non-Linear Model)     :   0.8704
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7759  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6999  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0746
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3101
 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):  1.41E-007 Pa (1.06E-009 mm Hg)
  Log Koa (Koawin est  ): 16.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.2 
       Octanol/air (Koa) model:  1.03E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.4937 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.111 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1399.679932 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.179 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.769E+006
      Log Koc:  6.442 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.55E+008  hours   (1.479E+007 days)
    Half-Life from Model Lake : 3.873E+009  hours   (1.614E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.69  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.91  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       0.00079         0.0195       1000       
   Water     4.57            360          1000       
   Soil      30.1            720          1000       
   Sediment  65.3            3.24e+003    0          
     Persistence Time: 1.17e+003 hr

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