ChemSpider 2D Image | amphimic acid A | C28H50O2

amphimic acid A

  • Molecular FormulaC28H50O2
  • Average mass418.695 Da
  • Monoisotopic mass418.381073 Da
  • ChemSpider ID8963507

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5Z,9E)-9-[(2R)-2-Hexadecylcyclopropyliden]-5-nonensäure [German] [ACD/IUPAC Name]
(5Z,9E)-9-[(2R)-2-Hexadecylcyclopropylidene]-5-nonenoic acid [ACD/IUPAC Name]
5-Nonenoic acid, 9-[(2R)-2-hexadecylcyclopropylidene]-, (5Z,9E)- [ACD/Index Name]
Acide (5Z,9E)-9-[(2R)-2-hexadécylcyclopropylidène]-5-nonénoïque [French] [ACD/IUPAC Name]
amphimic acid A
195305-03-4 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 515.8±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 86.2±6.0 kJ/mol
Flash Point: 412.3±16.6 °C
Index of Refraction: 1.512
Molar Refractivity: 133.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 1
ACD/LogP: 11.77
ACD/LogD (pH 5.5): 10.17
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3455116.00
ACD/LogD (pH 7.4): 8.37
ACD/BCF (pH 7.4): 321367.09
ACD/KOC (pH 7.4): 55222.97
Polar Surface Area: 37 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 442.9±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) =  12.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-010  (Modified Grain method)
    Subcooled liquid VP: 2.03E-008 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):  1.837e-007
       log Kow used: 12.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7043e-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 :   3.49E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.928E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  12.30  (KowWin est)
  Log Kaw used:  -1.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7293
   Biowin2 (Non-Linear Model)     :   0.3893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9368  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8983  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6871
   Biowin6 (MITI Non-Linear Model):   0.5926
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8442
 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):  2.71E-006 Pa (2.03E-008 mm Hg)
  Log Koa (Koawin est  ): 14.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11 
       Octanol/air (Koa) model:  34.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.7216 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 178.3216 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.752 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.720 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    56.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    63.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.491 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.437 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.102E+006
      Log Koc:  6.708 

 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: 12.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.000349 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.521  hours
    Half-Life from Model Lake :      231.8  hours   (9.659 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       0.014           0.37         1000       
   Water     3.74            360          1000       
   Soil      28.2            720          1000       
   Sediment  68              3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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