ChemSpider 2D Image | 10,12-Nonacosadiynoic acid | C29H50O2

10,12-Nonacosadiynoic acid

  • Molecular FormulaC29H50O2
  • Average mass430.706 Da
  • Monoisotopic mass430.381073 Da
  • ChemSpider ID3311744

More details:

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

10,12-Nonacosadiinsäure [German] [ACD/IUPAC Name]
10,12-Nonacosadiynoic acid [ACD/Index Name] [ACD/IUPAC Name]
66990-34-9 [RN]
Acide 10,12-nonacosadiynoïque [French] [ACD/IUPAC Name]
Nonacosa-10,12-diynoic acid
"NONACOSA-10,12-DIYNOIC ACID"
[66990-34-9] [RN]
10,12-NONACOSADIYNOICACID
MFCD00060119

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 568.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 93.2±6.0 kJ/mol
Flash Point: 267.3±20.1 °C
Index of Refraction: 1.484
Molar Refractivity: 134.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 1
ACD/LogP: 12.36
ACD/LogD (pH 5.5): 10.64
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 6305469.50
ACD/LogD (pH 7.4): 8.84
ACD/BCF (pH 7.4): 737846.75
ACD/KOC (pH 7.4): 101094.68
Polar Surface Area: 37 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 468.5±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) =  12.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-011  (Modified Grain method)
    Subcooled liquid VP: 5.83E-009 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):  1.143e-007
       log Kow used: 12.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3072e-007 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.078E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  12.45  (KowWin est)
  Log Kaw used:  -2.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7236
   Biowin2 (Non-Linear Model)     :   0.3496
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9103  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8810  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7489
   Biowin6 (MITI Non-Linear Model):   0.7547
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2233
 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):  7.77E-007 Pa (5.83E-009 mm Hg)
  Log Koa (Koawin est  ): 15.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.86 
       Octanol/air (Koa) model:  522 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.0433 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.258 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.806E+006
      Log Koc:  6.991 

 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: 12.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      39.62  hours   (1.651 days)
    Half-Life from Model Lake :      606.2  hours   (25.26 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0827          2.51         1000       
   Water     3.67            360          1000       
   Soil      29.4            720          1000       
   Sediment  66.8            3.24e+003    0          
     Persistence Time: 1.28e+003 hr

Click to predict properties on the Chemicalize site


Advertisement