ChemSpider 2D Image | Pimelic acid | C7H12O4

Pimelic acid

  • Molecular FormulaC7H12O4
  • Average mass160.168 Da
  • Monoisotopic mass160.073563 Da
  • ChemSpider ID376

More details:



Featured data source



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

111-16-0 [RN]
Acide pimélique [French] [ACD/IUPAC Name]
heptanedioate
Heptanedioic acid [ACD/Index Name]
Pimelic acid [ACD/IUPAC Name]
Pimelinsäure [German] [ACD/IUPAC Name]
1,7-Heptanedioate
Heptandioate
Heptane-1,7-dioate
Pilerate
More...

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

80500_FLUKA [DBID]
AIDS002601 [DBID]
AIDS-002601 [DBID]
bmse000354 [DBID]
BRN 1210024 [DBID]
C02656 [DBID]
CHEBI:30531 [DBID]
CPD-205 [DBID]
LMFA01170051 [DBID]
nchembio815-comp1b [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 353.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 65.8±6.0 kJ/mol
Flash Point: 181.9±19.7 °C
Index of Refraction: 1.476
Molar Refractivity: 37.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.27
ACD/LogD (pH 5.5): -1.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.03
ACD/LogD (pH 7.4): -4.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 133.3±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) =  0.72
    Log Kow (Exper. database match) =  0.61
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-005  (Modified Grain method)
    MP  (exp database):  106 deg C
    BP  (exp database):  342 deg C
    VP  (exp database):  9.00E-08 mm Hg at 25 deg C
    Subcooled liquid VP: 5.69E-007 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.112e+004
       log Kow used: 0.61 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5e+004 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13458 mg/L
    Wat Sol (Exper. database match) =  50000.00
       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 :   1.27E-011  atm-m3/mole
   Group Method:   1.14E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.356E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (exp database)
  Log Kaw used:  -9.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8167
   Biowin2 (Non-Linear Model)     :   0.8829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5744  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3878  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8450
   Biowin6 (MITI Non-Linear Model):   0.9104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3396
 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):  7.59E-005 Pa (5.69E-007 mm Hg)
  Log Koa (Koawin est  ): 9.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0395 
       Octanol/air (Koa) model:  0.00193 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.588 
       Mackay model           :  0.76 
       Octanol/air (Koa) model:  0.134 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0024 E-12 cm3/molecule-sec
      Half-Life =     1.527 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.330 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.674 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.61
      Log Koc:  1.598 

 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: 0.61 (expkow database)

 Volatilization from Water:
    Henry LC:  1.14E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:   6.5E+008  hours   (2.708E+007 days)
    Half-Life from Model Lake : 7.091E+009  hours   (2.954E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.97e-005       36.6         1000       
   Water     32.9            208          1000       
   Soil      67              416          1000       
   Sediment  0.059           1.87e+003    0          
     Persistence Time: 394 hr




                    

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