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ChemSpider 2D Image | (5-~11~C)Pentanoic acid | C411CH10O2

(5-11C)Pentanoic acid

  • Molecular FormulaC411CH10O2
  • Average mass101.132 Da
  • Monoisotopic mass101.079514 Da
  • ChemSpider ID396906
  • Non-standard isotope - Non-standard isotope


More details:






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

(5-11C)Pentanoic acid [ACD/IUPAC Name]
(5-11C)Pentansäure [German] [ACD/IUPAC Name]
Acide (5-11C)pentanoïque [French] [ACD/IUPAC Name]
Pentanoic-5-11C acid [ACD/Index Name]

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

MOLI001158 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.421
Molar Refractivity: 26.8±0.3 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 105.7±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) =  1.56
    Log Kow (Exper. database match) =  1.39
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  187.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.717  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -34 deg C
    BP  (exp database):  186.1 deg C
    VP  (exp database):  1.96E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.86e+004
       log Kow used: 1.39 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.4e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32125 mg/L
    Wat Sol (Exper. database match) =  24000.00
       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 :   1.28E-006  atm-m3/mole
   Group Method:   8.29E-007  atm-m3/mole
   Exper Database: 4.72E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.180E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (exp database)
  Log Kaw used:  -4.715  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8800
   Biowin2 (Non-Linear Model)     :   0.9828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6364  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3550  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7381
   Biowin6 (MITI Non-Linear Model):   0.8828
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7035
 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):  26.1 Pa (0.196 mm Hg)
  Log Koa (Koawin est  ): 6.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-007 
       Octanol/air (Koa) model:  3.13E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.15E-006 
       Mackay model           :  9.18E-006 
       Octanol/air (Koa) model:  2.5E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1108 E-12 cm3/molecule-sec
      Half-Life =     2.602 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.223 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.67E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.084
      Log Koc:  0.611 

 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: 1.39 (expkow database)

 Volatilization from Water:
    Henry LC:  4.72E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1255  hours   (52.28 days)
    Half-Life from Model Lake : 1.377E+004  hours   (573.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.39            62.4         1000       
   Water     33.9            208          1000       
   Soil      61.6            416          1000       
   Sediment  0.0715          1.87e+003    0          
     Persistence Time: 292 hr




                    

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