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ChemSpider 2D Image | montiporic acid A | C14H20O3

montiporic acid A

  • Molecular FormulaC14H20O3
  • Average mass236.307 Da
  • Monoisotopic mass236.141251 Da
  • ChemSpider ID154423

More details:

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

(2,4-Dodecadiin-1-yloxy)essigsäure [German] [ACD/IUPAC Name]
(2,4-Dodecadiyn-1-yloxy)acetic acid [ACD/IUPAC Name]
Acetic acid, (2,4-dodecadiynyloxy)-
Acetic acid, 2-(2,4-dodecadiyn-1-yloxy)- [ACD/Index Name]
Acide (2,4-dodécadiyn-1-yloxy)acétique [French] [ACD/IUPAC Name]
montiporic acid A
(2,4-Dodecadiynyloxy)acetic acid
(dodeca-2,4-diyn-1-yloxy)acetic acid
179600-04-5 [RN]
2,4-Dodecadiynyloxy-acetic acid
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 411.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 72.9±6.0 kJ/mol
Flash Point: 151.1±16.7 °C
Index of Refraction: 1.495
Molar Refractivity: 66.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 6.09
ACD/KOC (pH 5.5): 26.09
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.53
Polar Surface Area: 47 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 227.2±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-006  (Modified Grain method)
    Subcooled liquid VP: 5.96E-005 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):  37.75
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  153.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.677E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -5.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4688
   Biowin2 (Non-Linear Model)     :   0.2159
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3312  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1517  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5875
   Biowin6 (MITI Non-Linear Model):   0.5465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5762
 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):  0.00795 Pa (5.96E-005 mm Hg)
  Log Koa (Koawin est  ): 9.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000378 
       Octanol/air (Koa) model:  0.00141 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0135 
       Mackay model           :  0.0293 
       Octanol/air (Koa) model:  0.101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.8076 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.445 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): 0.0214 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  101.2
      Log Koc:  2.005 

 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: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.125E+004  hours   (1302 days)
    Half-Life from Model Lake : 3.411E+005  hours   (1.421E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.299           2.89         1000       
   Water     23.9            208          1000       
   Soil      74.5            416          1000       
   Sediment  1.37            1.87e+003    0          
     Persistence Time: 330 hr

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