ChemSpider 2D Image | (6,6,6-~2~H_3_)Hexanoic acid | C6H9D3O2

(6,6,6-2H3)Hexanoic acid

  • Molecular FormulaC6H9D3O2
  • Average mass119.177 Da
  • Monoisotopic mass119.102562 Da
  • ChemSpider ID21170316
  • Non-standard isotope - Non-standard isotope


More details:






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

(6,6,6-2H3)Hexanoic acid [ACD/IUPAC Name]
(6,6,6-2H3)Hexansäure [German] [ACD/IUPAC Name]
Acide (6,6,6-2H3)hexanoïque [French] [ACD/IUPAC Name]
Hexanoic-6,6,6-d3 acid [ACD/Index Name]
55320-69-9 [RN]
Caproic Acid
Caproic acid-6,6,6-d3
Hexanoic acid-6,6,6-d3
Hexanoic-6,6,6-d3 Acid
HEXANOIC-6,6,6-D3ACID

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

489727_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 204.6±3.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.6±3.0 kJ/mol
Flash Point: 104.4±0.0 °C
Index of Refraction: 1.428
Molar Refractivity: 31.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 2.57
ACD/KOC (pH 5.5): 40.63
ACD/LogD (pH 7.4): -0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 122.2±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) =  2.05
    Log Kow (Exper. database match) =  1.92
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.278  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -3 deg C
    BP  (exp database):  205.2 deg C
    VP  (exp database):  4.35E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5898
       log Kow used: 1.92 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.03e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10610 mg/L
    Wat Sol (Exper. database match) =  10300.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-006  atm-m3/mole
   Group Method:   1.17E-006  atm-m3/mole
   Exper Database: 7.58E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.204E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (exp database)
  Log Kaw used:  -4.509  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8734
   Biowin2 (Non-Linear Model)     :   0.9791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6054  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3348  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7458
   Biowin6 (MITI Non-Linear Model):   0.8854
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7295
 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):  5.8 Pa (0.0435 mm Hg)
  Log Koa (Koawin est  ): 6.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17E-007 
       Octanol/air (Koa) model:  6.59E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.87E-005 
       Mackay model           :  4.14E-005 
       Octanol/air (Koa) model:  5.27E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5238 E-12 cm3/molecule-sec
      Half-Life =     1.936 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.236 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.532
      Log Koc:  0.877 

 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: 1.92 (expkow database)

 Volatilization from Water:
    Henry LC:  7.58E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      833.6  hours   (34.73 days)
    Half-Life from Model Lake :       9184  hours   (382.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.04            46.5         1000       
   Water     30.4            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0899          1.87e+003    0          
     Persistence Time: 293 hr




                    

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