ChemSpider 2D Image | AGARICIN | C22H40O7

AGARICIN

  • Molecular FormulaC22H40O7
  • Average mass416.549 Da
  • Monoisotopic mass416.277405 Da
  • ChemSpider ID12108

More details:

Featured data source
The Merck Index Online

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

1-hexadecyl-2-hydroxypropane-1,2,3-tricarboxylic acid
211-566-5 [EINECS]
2-Hydroxy-1,2,3-nona??decane??tricarboxylic acid
2XE342S7L6
3-C-Carboxy-2,4-dideoxy-2-hexadecylpentaric acid [ACD/IUPAC Name]
3-C-Carboxy-2,4-didesoxy-2-hexadecylpentarsäure [German] [ACD/IUPAC Name]
666-99-9 [RN]
a-Cetylcitric Acid
Acide 3-C-carboxy-2,4-didésoxy-2-hexadécylpentarique [French] [ACD/IUPAC Name]
AGARIC ACID
More...

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

A7384_SIGMA [DBID]
BRN 1729981 [DBID]
NCI60_019676 [DBID]
NSC 60429 [DBID]
NSC 65690 [DBID]
NSC60429 [DBID]
NSC65690 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 509.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.8±6.0 kJ/mol
Flash Point: 275.9±26.6 °C
Index of Refraction: 1.501
Molar Refractivity: 110.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 6.60
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 2.14
ACD/KOC (pH 5.5): 3.82
ACD/LogD (pH 7.4): 0.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 132 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 373.5±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) =  6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-014  (Modified Grain method)
    MP  (exp database):  142 dec deg C
    Subcooled liquid VP: 4.1E-013 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):  0.1174
       log Kow used: 6.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.064707 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.75E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.256E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (KowWin est)
  Log Kaw used:  -13.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6918
   Biowin2 (Non-Linear Model)     :   0.2980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4587  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5191  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8244
   Biowin6 (MITI Non-Linear Model):   0.7492
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9149
 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):  5.47E-011 Pa (4.1E-013 mm Hg)
  Log Koa (Koawin est  ): 19.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.49E+004 
       Octanol/air (Koa) model:  9.98E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.2613 E-12 cm3/molecule-sec
      Half-Life =     0.332 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.979 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.624E+004
      Log Koc:  4.665 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.11 (estimated)

 Volatilization from Water:
    Henry LC:  7.75E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.542E+012  hours   (6.425E+010 days)
    Half-Life from Model Lake : 1.682E+013  hours   (7.009E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.80  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       0.00267         7.96         1000       
   Water     7.82            208          1000       
   Soil      51.5            416          1000       
   Sediment  40.7            1.87e+003    0          
     Persistence Time: 737 hr

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