ChemSpider 2D Image | MFCD01098877 | C24H40O3

MFCD01098877

  • Molecular FormulaC24H40O3
  • Average mass376.573 Da
  • Monoisotopic mass376.297760 Da
  • ChemSpider ID3765134

More details:






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

1-(2-HYDROXY-4-(OCTYLOXY)PHENYL)-1-DECANONE
1-[2-Hydroxy-4-(octyloxy)phenyl]-1-decanon [German] [ACD/IUPAC Name]
1-[2-Hydroxy-4-(octyloxy)phenyl]-1-decanone [ACD/IUPAC Name]
1-[2-Hydroxy-4-(octyloxy)phényl]-1-décanone [French] [ACD/IUPAC Name]
1-Decanone, 1-[2-hydroxy-4-(octyloxy)phenyl]- [ACD/Index Name]
MFCD01098877
1-(2-hydroxy-4-octyloxyphenyl)decan-1-one

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

Density: 1.0±0.1 g/cm3
Boiling Point: 499.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 158.8±16.7 °C
Index of Refraction: 1.497
Molar Refractivity: 114.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 10.13
ACD/LogD (pH 5.5): 9.88
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 5629028.50
ACD/LogD (pH 7.4): 9.69
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3637435.50
Polar Surface Area: 47 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 391.0±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) =  9.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.31E-010  (Modified Grain method)
    Subcooled liquid VP: 3.22E-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):  0.0001471
       log Kow used: 9.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0022696 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-006  atm-m3/mole
   Group Method:   1.86E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.125E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.42  (KowWin est)
  Log Kaw used:  -3.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0397
   Biowin2 (Non-Linear Model)     :   0.9829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9394  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9371  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7357
   Biowin6 (MITI Non-Linear Model):   0.7577
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0119
 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):  4.29E-006 Pa (3.22E-008 mm Hg)
  Log Koa (Koawin est  ): 13.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.699 
       Octanol/air (Koa) model:  2.96 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.8603 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.537E+005
      Log Koc:  5.743 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      215.1  hours   (8.964 days)
    Half-Life from Model Lake :       2510  hours   (104.6 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0399          1.11         1000       
   Water     3.71            360          1000       
   Soil      28.7            720          1000       
   Sediment  67.6            3.24e+003    0          
     Persistence Time: 1.26e+003 hr




                    

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