ChemSpider 2D Image | 10-Phenyldecanoic acid | C16H24O2

10-Phenyldecanoic acid

  • Molecular FormulaC16H24O2
  • Average mass248.361 Da
  • Monoisotopic mass248.177628 Da
  • ChemSpider ID123752

More details:






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

10-Phenyldecanoic acid [ACD/IUPAC Name]
10-Phenyldecansäure [German] [ACD/IUPAC Name]
Acide 10-phényldécanoïque [French] [ACD/IUPAC Name]
Benzenedecanoic acid [ACD/Index Name]
MFCD00037804 [MDL number]
[18017-73-7]
10-phenyldecanoicacid
18017-73-7 [RN]
BENZENEDECANOIC ACID[18017-73-7]
Benzenedecanoicacid
More...

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

AIDS057871 [DBID]
AIDS-057871 [DBID]
NSC263840 [DBID]
NSC667273 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 388.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 285.1±14.4 °C
Index of Refraction: 1.510
Molar Refractivity: 74.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 469.15
ACD/KOC (pH 5.5): 1687.95
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 7.53
ACD/KOC (pH 7.4): 27.08
Polar Surface Area: 37 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 248.9±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) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-006  (Modified Grain method)
    Subcooled liquid VP: 3.66E-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):  0.7766
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59245 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-007  atm-m3/mole
   Group Method:   9.74E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.338E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -4.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8848
   Biowin2 (Non-Linear Model)     :   0.9242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9621  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8113  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5351
   Biowin6 (MITI Non-Linear Model):   0.5992
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8500
 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):  0.00488 Pa (3.66E-005 mm Hg)
  Log Koa (Koawin est  ): 10.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000615 
       Octanol/air (Koa) model:  0.00738 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0217 
       Mackay model           :  0.0469 
       Octanol/air (Koa) model:  0.371 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2668 E-12 cm3/molecule-sec
      Half-Life =     0.619 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.433 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0343 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3506
      Log Koc:  3.545 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       9475  hours   (394.8 days)
    Half-Life from Model Lake : 1.035E+005  hours   (4312 days)

 Removal In Wastewater Treatment:
    Total removal:              90.50  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.74  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       0.423           14.9         1000       
   Water     9.12            360          1000       
   Soil      47.5            720          1000       
   Sediment  43              3.24e+003    0          
     Persistence Time: 940 hr




                    

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