ChemSpider 2D Image | Isoenanthic acid | C7H14O2

Isoenanthic acid

  • Molecular FormulaC7H14O2
  • Average mass130.185 Da
  • Monoisotopic mass130.099380 Da
  • ChemSpider ID11839

More details:






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

5-Methylcaproic acid
5-Methylhexanoic acid [ACD/IUPAC Name]
5-Methylhexansäure [German] [ACD/IUPAC Name]
5-Methylhexylic acid
628-46-6 [RN]
Acide 5-méthylhexanoïque [French] [ACD/IUPAC Name]
Hexanoic acid, 5-methyl- [ACD/Index Name]
Isoamylacetic acid
Isoenanthic acid
Isoheptanoic acid
More...

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

MFCD00036494 [DBID]
N1AK4X34C2 [DBID]
AI3-61419 [DBID]
BRN 1744722 [DBID]
BRN 1758973 [DBID]
FEMA No. 3572 [DBID]
LMFA01020083 [DBID]
NSC 57545 [DBID]
NSC1075 [DBID]
NSC57545 [DBID]
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 215.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 49.8±6.0 kJ/mol
Flash Point: 102.8±6.9 °C
Index of Refraction: 1.431
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 4.02
ACD/KOC (pH 5.5): 56.13
ACD/LogD (pH 7.4): -0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 139.1±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.161  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  <-25 deg C
    BP  (exp database):  216 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1776
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5786.9 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 :   2.26E-006  atm-m3/mole
   Group Method:   1.99E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.553E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -4.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7583
   Biowin2 (Non-Linear Model)     :   0.8585
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2761  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0455  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6044
   Biowin6 (MITI Non-Linear Model):   0.7557
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7758
 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):  19.9 Pa (0.149 mm Hg)
  Log Koa (Koawin est  ): 6.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-007 
       Octanol/air (Koa) model:  7.83E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.45E-006 
       Mackay model           :  1.21E-005 
       Octanol/air (Koa) model:  6.27E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9285 E-12 cm3/molecule-sec
      Half-Life =     1.544 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.525 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.77E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.65
      Log Koc:  1.066 

 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: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      336.9  hours   (14.04 days)
    Half-Life from Model Lake :       3771  hours   (157.1 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.82            37.1         1000       
   Water     28.1            208          1000       
   Soil      67.9            416          1000       
   Sediment  0.159           1.87e+003    0          
     Persistence Time: 290 hr




                    

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