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- Non-standard isotope

(1-¹³C)Nonanoic acid

ChemSpider ID: 10291866
Molecular Formula: C₈¹³CH₁₈O₂
Monoisotopic mass: 159.134033 Da
Systematic name

(1-¹³C)Nonanoic acid
SMILES and InChIs

SMILES:

CCCCCCCCC(=O)O Copied

Std. InChI:

InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)/i9+1 Copied

Std. InChIKey:

FBUKVWPVBMHYJY-QBZHADDCSA-N Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:		# of Rule of 5 Violations:
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:		#H bond donors:
#Freely Rotating Bonds:		Polar Surface Area:	Å²
Index of Refraction:	1.441	Molar Refractivity:	45.309 cm³
Molar Volume:	171.722 cm³	Polarizability:	17.962 10^-24cm³
Surface Tension:	33.1389999389648 dyne/cm	Density:	0.921 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.52
    Log Kow (Exper. database match) =  3.42
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0214  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  12.3 deg C
    BP  (exp database):  254.5 deg C
    VP  (exp database):  1.65E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  207.8
       log Kow used: 3.42 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  284 mg/L (20 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  353.93 mg/L
    Wat Sol (Exper. database match) =  284.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-006  atm-m3/mole
   Group Method:   3.30E-006  atm-m3/mole
   Exper Database: 1.15E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.144E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (exp database)
  Log Kaw used:  -4.328  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8533
   Biowin2 (Non-Linear Model)     :   0.9626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5124  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2741  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7689
   Biowin6 (MITI Non-Linear Model):   0.8926
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8075
 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):  0.22 Pa (0.00165 mm Hg)
  Log Koa (Koawin est  ): 7.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-005 
       Octanol/air (Koa) model:  1.37E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000492 
       Mackay model           :  0.00109 
       Octanol/air (Koa) model:  0.0011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7630 E-12 cm3/molecule-sec
      Half-Life =     1.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.147 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000791 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.26
      Log Koc:  1.674 

 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: 3.42 (expkow database)

 Volatilization from Water:
    Henry LC:  1.15E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      641.7  hours   (26.74 days)
    Half-Life from Model Lake :       7106  hours   (296.1 days)

 Removal In Wastewater Treatment:
    Total removal:              11.39  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.16  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.86            26.3         1000       
   Water     26.3            208          1000       
   Soil      70.2            416          1000       
   Sediment  0.683           1.87e+003    0          
     Persistence Time: 299 hr