ChemSpider 2D Image | 2-(2-Hexanyl)succinic acid | C10H18O4

2-(2-Hexanyl)succinic acid

  • Molecular FormulaC10H18O4
  • Average mass202.247 Da
  • Monoisotopic mass202.120514 Da
  • ChemSpider ID7822243

More details:

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

2-(2-Hexanyl)bernsteinsäure [German] [ACD/IUPAC Name]
2-(2-Hexanyl)succinic acid [ACD/IUPAC Name]
Acide 2-(2-hexanyl)succinique [French] [ACD/IUPAC Name]
Butanedioic acid, 2-(1-methylpentyl)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 306.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 60.1±6.0 kJ/mol
Flash Point: 153.1±16.9 °C
Index of Refraction: 1.472
Molar Refractivity: 51.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.95
ACD/LogD (pH 7.4): -2.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 183.6±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

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000164 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):  1896
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1168.7 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 :   2.96E-011  atm-m3/mole
   Group Method:   6.00E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.526E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -8.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9051
   Biowin2 (Non-Linear Model)     :   0.9633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.7798  (days        )
   Biowin4 (Primary Survey Model) :   4.5961  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5699
   Biowin6 (MITI Non-Linear Model):   0.6256
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5050
 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):  0.0219 Pa (0.000164 mm Hg)
  Log Koa (Koawin est  ): 10.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000137 
       Octanol/air (Koa) model:  0.0228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00493 
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.645 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3474 E-12 cm3/molecule-sec
      Half-Life =     0.943 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.311 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00789 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  209.2
      Log Koc:  2.321 

 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: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  6E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.388E+008  hours   (5.782E+006 days)
    Half-Life from Model Lake : 1.514E+009  hours   (6.308E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       0.000643        22.6         1000       
   Water     22.4            55.9         1000       
   Soil      77.6            112          1000       
   Sediment  0.0461          503          0          
     Persistence Time: 128 hr

Click to predict properties on the Chemicalize site


Advertisement