ChemSpider 2D Image | ochratoxin C | C22H22ClNO6

ochratoxin C

  • Molecular FormulaC22H22ClNO6
  • Average mass431.866 Da
  • Monoisotopic mass431.113556 Da
  • ChemSpider ID19751

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(R)-N-[(5-Chloro-3,4-dihy dro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)car bonyl]-L-phenyl alanine ethyl ester
4865-85-4 [RN]
Ethyl N-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl]carbonyl}-L-phenylalaninate [ACD/IUPAC Name]
Ethyl-N-{[(3R)-5-chlor-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-7-yl]carbonyl}-L-phenylalaninat [German] [ACD/IUPAC Name]
L-Phenylalanine, N-[[(3R)-5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl]carbonyl]-, ethyl ester [ACD/Index Name]
N-{[(3R)-5-Chloro-8-hydroxy-3-méthyl-1-oxo-3,4-dihydro-1H-isochromén-7-yl]carbonyl}-L-phénylalaninate d'éthyle [French] [ACD/IUPAC Name]
ochratoxin C
(2S)-2-[[(3R)-5-chloro-8-hydroxy-1-keto-3-methyl-isochroman-7-carbonyl]amino]-3-phenyl-propionic acid ethyl ester
(2S)-2-[[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl]-oxomethyl]amino]-3-phenylpropanoic acid ethyl ester
1356840-94-2 [RN]
More...

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

0DY21HW450 [DBID]
HSDB 3439 [DBID]
UNII:0DY21HW450 [DBID]
UNII-0DY21HW450 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 612.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 324.3±31.5 °C
Index of Refraction: 1.592
Molar Refractivity: 110.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 5823.51
ACD/KOC (pH 5.5): 17217.59
ACD/LogD (pH 7.4): 5.09
ACD/BCF (pH 7.4): 3967.85
ACD/KOC (pH 7.4): 11731.23
Polar Surface Area: 102 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 325.1±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-015  (Modified Grain method)
    Subcooled liquid VP: 9.53E-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):  0.2734
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.78673 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols
       Salicylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.762E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -12.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2713
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1931  (months      )
   Biowin4 (Primary Survey Model) :   3.6302  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2617
   Biowin6 (MITI Non-Linear Model):   0.0398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5672
 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):  1.27E-010 Pa (9.53E-013 mm Hg)
  Log Koa (Koawin est  ): 17.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E+004 
       Octanol/air (Koa) model:  7E+004 
   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 =  21.6668 E-12 cm3/molecule-sec
      Half-Life =     0.494 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.955E+004
      Log Koc:  4.291 

 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 = 3.295 (BCF = 1971)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.148E+010  hours   (3.812E+009 days)
    Half-Life from Model Lake :  9.98E+011  hours   (4.158E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       0.0502          11.8         1000       
   Water     5.93            1.44e+003    1000       
   Soil      66.8            2.88e+003    1000       
   Sediment  27.2            1.3e+004     0          
     Persistence Time: 3.3e+003 hr

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