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ChemSpider 2D Image | ravenic acid | C15H17NO3

ravenic acid

  • Molecular FormulaC15H17NO3
  • Average mass259.300 Da
  • Monoisotopic mass259.120850 Da
  • ChemSpider ID10202076

  • Double-bond stereo - Double-bond stereo

More details:

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(3Z)-3-[(2E,4E,6E,8E)-1-Hydroxy-4-methyl-2,4,6,8-decatetraen-1-yliden]-2,4-pyrrolidindion [German] [ACD/IUPAC Name]
(3Z)-3-[(2E,4E,6E,8E)-1-Hydroxy-4-methyl-2,4,6,8-decatetraen-1-ylidene]-2,4-pyrrolidinedione [ACD/IUPAC Name]
(3Z)-3-[(2E,4E,6E,8E)-1-Hydroxy-4-méthyl-2,4,6,8-décatétraén-1-ylidène]-2,4-pyrrolidinedione [French] [ACD/IUPAC Name]
(3Z)-3-[(2E,4E,6E,8E)-1-Hydroxy-4-methyldeca-2,4,6,8-tetraen-1-ylidene]pyrrolidine-2,4-dione
(3Z)-ravenic acid
2,4-Pyrrolidinedione, 3-[(2E,4E,6E,8E)-1-hydroxy-4-methyl-2,4,6,8-decatetraen-1-ylidene]-, (3Z)- [ACD/Index Name]
2,4-pyrrolidinedione, 3-[(2E,4E,6E,8E)-1-hydroxy-4-methyl-2,4,6,8-decatetraenylidene]-, (3Z)-
3-(1-Hydroxy-4-methyl-deca-2,4,6,8-tetraenylidene)-pyrrolidine-2,4-dione
ravenic acid
(3Z)-ravenic acidavenic acid
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  • Miscellaneous

    • Chemical Class:

      A member of the class of pyrrolidin-2-ones that is pyrrolidine-2,4-dione substituted at position 3 by a deca-2,4,6,8-tetraen-1-ylidene group which in turn is substituted by a hydroxy and methyl substi tuents at positions 1 and 4 respectively. It is an antibiotic isolated from <ital>Penicillium</ital> sp. ChEBI CHEBI:66291
      A member of the class of pyrrolidin-2-ones that is pyrrolidine-2,4-dione substituted at position 3 by a deca-2,4,6,8-tetraen-1-ylidene group which in turn is substituted by a hydroxy and methyl substi tuents at positions 1 and 4 respectively. It is an antibiotic isolated from Penicillium sp. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66291, CHEBI:66291

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

Density: 1.2±0.1 g/cm3
Boiling Point: 521.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.5±6.0 kJ/mol
Flash Point: 269.3±30.1 °C
Index of Refraction: 1.578
Molar Refractivity: 74.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): -0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.38
ACD/LogD (pH 7.4): -1.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 223.4±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.24E-012  (Modified Grain method)
    Subcooled liquid VP: 6.46E-010 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):  37.9
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1114.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Acrylamides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.318E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -11.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1082
   Biowin2 (Non-Linear Model)     :   0.9893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0078  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0553  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4101
   Biowin6 (MITI Non-Linear Model):   0.1466
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1025
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.61E-008 Pa (6.46E-010 mm Hg)
  Log Koa (Koawin est  ): 14.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.8 
       Octanol/air (Koa) model:  148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 262.5801 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 269.0401 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.329 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.624 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.643750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     7.212500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   248.390 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   228.803 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.6
      Log Koc:  1.737 

 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 = 1.774 (BCF = 59.38)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.433E+010  hours   (5.97E+008 days)
    Half-Life from Model Lake : 1.563E+011  hours   (6.513E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.00204         0.791        1000       
   Water     16.7            360          1000       
   Soil      82.9            720          1000       
   Sediment  0.417           3.24e+003    0          
     Persistence Time: 766 hr

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