ChemSpider 2D Image | Uab-30 | C20H22O2

Uab-30

  • Molecular FormulaC20H22O2
  • Average mass294.388 Da
  • Monoisotopic mass294.161987 Da
  • ChemSpider ID8079857

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E,6Z,8E)-8-(3,4-Dihydro-1(2H)-naphthalenylidene)-3,7-dimethyl-2,4,6-octatrienoic acid [ACD/IUPAC Name]
(2E,4E,6Z,8E)-8-(3,4-Dihydro-1(2H)-naphthalinyliden)-3,7-dimethyl-2,4,6-octatriensäure [German] [ACD/IUPAC Name]
2,4,6-Octatrienoic acid, 8-(3,4-dihydro-1(2H)-naphthalenylidene)-3,7-dimethyl-, (2E,4E,6Z,8E)- [ACD/Index Name]
205252-57-9 [RN]
9CUAB30
Acide (2E,4E,6Z,8E)-8-(3,4-dihydro-1(2H)-naphtalénylidène)-3,7-diméthyl-2,4,6-octatriénoïque [French] [ACD/IUPAC Name]
PFP09575EX
Uab-30
(2E,4E,6Z,8E)-3,7-dimethyl-8-(1-tetralinylidene)octa-2,4,6-trienoic acid
(2E,4E,6Z,8E)-3,7-dimethyl-8-tetralin-1-ylidene-octa-2,4,6-trienoic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 506.0±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 386.3±15.2 °C
Index of Refraction: 1.627
Molar Refractivity: 92.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 433.85
ACD/KOC (pH 5.5): 1540.06
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 6.88
ACD/KOC (pH 7.4): 24.43
Polar Surface Area: 37 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 260.6±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) =  6.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-008  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  0.03889
       log Kow used: 6.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16127 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 :   6.47E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.468E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.94  (KowWin est)
  Log Kaw used:  -5.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7348
   Biowin2 (Non-Linear Model)     :   0.5121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8383  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7400  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0659
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2474
 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):  0.000181 Pa (1.36E-006 mm Hg)
  Log Koa (Koawin est  ): 12.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0165 
       Octanol/air (Koa) model:  0.809 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.374 
       Mackay model           :  0.57 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 286.5828 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.872 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   415.935028 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      3.968 Min
   Fraction sorbed to airborne particulates (phi): 0.472 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.065E+004
      Log Koc:  4.486 

 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: 6.94 (estimated)

 Volatilization from Water:
    Henry LC:  6.47E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.553E+004  hours   (647 days)
    Half-Life from Model Lake : 1.695E+005  hours   (7064 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  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       0.00248         0.0616       1000       
   Water     4.28            360          1000       
   Soil      29.2            720          1000       
   Sediment  66.5            3.24e+003    0          
     Persistence Time: 1.19e+003 hr

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