ChemSpider 2D Image | CAY10514 | C20H28O4

CAY10514

  • Molecular FormulaC20H28O4
  • Average mass332.434 Da
  • Monoisotopic mass332.198761 Da
  • ChemSpider ID10164593

More details:

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

5-Octynoic acid, 8-hydroxy-8-[2-(pentyloxy)phenyl]-, methyl ester [ACD/Index Name]
868526-38-9 [RN]
8-Hydroxy-8-[2-(pentyloxy)phényl]-5-octynoate de méthyle [French] [ACD/IUPAC Name]
CAY10514
Methyl 8-hydroxy-8-[2-(pentyloxy)phenyl]-5-octynoate [ACD/IUPAC Name]
methyl 8-hydroxy-8-[2-(pentyloxy)phenyl]oct-5-ynoate
Methyl-8-hydroxy-8-[2-(pentyloxy)phenyl]-5-octinoat [German] [ACD/IUPAC Name]
[868526-38-9] [RN]
8-HYDROXY-8-(2-(PENTYLOXY)PHENYL)-5-OCTYNOIC ACID, METHYL ESTER
8-Hydroxy-8-(2-pentyloxy-phenyl)-oct-5-ynoic acid methyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 468.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 158.0±22.2 °C
Index of Refraction: 1.518
Molar Refractivity: 94.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1393.49
ACD/KOC (pH 5.5): 6196.51
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1393.49
ACD/KOC (pH 7.4): 6196.51
Polar Surface Area: 56 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 312.9±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.92E-010  (Modified Grain method)
    Subcooled liquid VP: 2.71E-008 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):  1.959
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1771 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Benzyl Alcohols
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.992E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -8.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1625
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0049  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0727  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8425
   Biowin6 (MITI Non-Linear Model):   0.8721
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7011
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.61E-006 Pa (2.71E-008 mm Hg)
  Log Koa (Koawin est  ): 13.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.83 
       Octanol/air (Koa) model:  12.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.4113 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.616 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2319
      Log Koc:  3.365 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.016E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.000  days   
  Kb Half-Life at pH 7:       7.283  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.361 (BCF = 22.95)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.285E+007  hours   (1.369E+006 days)
    Half-Life from Model Lake : 3.583E+008  hours   (1.493E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.0185          3.23         1000       
   Water     14              360          1000       
   Soil      75.1            720          1000       
   Sediment  10.9            3.24e+003    0          
     Persistence Time: 833 hr

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