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ChemSpider 2D Image | NEO-DECANOIC ACID | C10H20O2

NEO-DECANOIC ACID

  • Molecular FormulaC10H20O2
  • Average mass172.265 Da
  • Monoisotopic mass172.146332 Da
  • ChemSpider ID56572

More details:






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

NEODECANOIC ACID
130776-67-9 [RN]
24353-79-5 [RN]
7,7-Dimethyloctanoic acid [ACD/IUPAC Name]
7,7-Dimethyloctansäure [German] [ACD/IUPAC Name]
Acide 7,7-diméthyloctanoïque [French] [ACD/IUPAC Name]
MFCD00068291 [MDL number]
NEO-DECANOIC ACID
Octanoic acid, 7,7-dimethyl- [ACD/Index Name]
"7,7-DIMETHYLOCTANOIC ACID"
More...

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

LS-181650 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 265.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 55.4±6.0 kJ/mol
Flash Point: 121.3±9.8 °C
Index of Refraction: 1.443
Molar Refractivity: 49.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 48.12
ACD/KOC (pH 5.5): 330.58
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.30
Polar Surface Area: 37 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 188.3±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00708  (Modified Grain method)
    Subcooled liquid VP: 0.0141 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):  68.97
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  275.39 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 :   5.28E-006  atm-m3/mole
   Group Method:   5.60E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.327E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -3.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5543
   Biowin2 (Non-Linear Model)     :   0.3734
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9710  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8313  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6967
   Biowin6 (MITI Non-Linear Model):   0.7844
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5799
 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):  1.88 Pa (0.0141 mm Hg)
  Log Koa (Koawin est  ): 7.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E-006 
       Octanol/air (Koa) model:  9.04E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.76E-005 
       Mackay model           :  0.000128 
       Octanol/air (Koa) model:  0.000722 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5357 E-12 cm3/molecule-sec
      Half-Life =     1.419 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.033 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.26E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.54
      Log Koc:  1.752 

 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: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      138.6  hours   (5.773 days)
    Half-Life from Model Lake :       1622  hours   (67.57 days)

 Removal In Wastewater Treatment:
    Total removal:              25.92  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.40  percent
    Total to Air:                0.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.23            34.1         1000       
   Water     23.3            360          1000       
   Soil      72.1            720          1000       
   Sediment  2.39            3.24e+003    0          
     Persistence Time: 486 hr




                    

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