ChemSpider 2D Image | 5-Hydroxy-4-{(2E,4E)-6-[2-(hydroxymethyl)-1,7-dimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.0~2,4~]dec-8-yl]-4-methyl-2,4-heptadienoyl}-1,2-dihydro-3H-pyrrol-3-one | C22H27NO8

5-Hydroxy-4-{(2E,4E)-6-[2-(hydroxymethyl)-1,7-dimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]dec-8-yl]-4-methyl-2,4-heptadienoyl}-1,2-dihydro-3H-pyrrol-3-one

  • Molecular FormulaC22H27NO8
  • Average mass433.452 Da
  • Monoisotopic mass433.173676 Da
  • ChemSpider ID4952933
  • Double-bond stereo - Double-bond stereo


More details:






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

5-Hydroxy-4-{(2E,4E)-6-[2-(hydroxymethyl)-1,7-dimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]dec-8-yl]-4-methyl-2,4-heptadienoyl}-1,2-dihydro-3H-pyrrol-3-on [German] [ACD/IUPAC Name]
5-Hydroxy-4-{(2E,4E)-6-[2-(hydroxymethyl)-1,7-dimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]dec-8-yl]-4-methyl-2,4-heptadienoyl}-1,2-dihydro-3H-pyrrol-3-one [ACD/IUPAC Name]
5-Hydroxy-4-{(2E,4E)-6-[2-(hydroxyméthyl)-1,7-diméthyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]déc-8-yl]-4-méthyl-2,4-heptadienoyl}-1,2-dihydro-3H-pyrrol-3-one [French] [ACD/IUPAC Name]
2,4-Pyrrolidinedione, 3-(1-hydroxy-6-(2-(hydroxymethyl)-1,7-dimethyl-5-oxo-3,9,10-trioxatricyclo(4.3.1.0(2,4))dec-8-yl)-4-methyl-2,4-heptadienylidene)-, (1S-(1α,2β,4β,6α,7β,8α(1S*,2E,4E,6E)))-
60587-14-6 [RN]
Tirandamycin B

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

Density: 1.4±0.1 g/cm3
Boiling Point: 605.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.3±6.0 kJ/mol
Flash Point: 320.2±31.5 °C
Index of Refraction: 1.591
Molar Refractivity: 106.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.87
ACD/LogD (pH 5.5): -0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.46
ACD/LogD (pH 7.4): -1.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 135 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 316.0±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.67E-017  (Modified Grain method)
    Subcooled liquid VP: 2.57E-014 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):  3.795
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3256e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Epoxides
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.002E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -21.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3770
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0680  (months      )
   Biowin4 (Primary Survey Model) :   3.1218  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3595
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9779
 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):  3.43E-012 Pa (2.57E-014 mm Hg)
  Log Koa (Koawin est  ): 24.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75E+005 
       Octanol/air (Koa) model:  3.59E+011 
   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 = 208.2616 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.322498 E-17 cm3/molecule-sec
      Half-Life =     0.032 Days (at 7E11 mol/cm3)
      Half-Life =     45.433 Min
   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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.858E-005  L/mol-sec
  Ka Half-Life at pH 7: 1.182E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.733 (BCF = 54.04)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.037E+019  hours   (2.099E+018 days)
    Half-Life from Model Lake : 5.495E+020  hours   (2.29E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       7.47e-009       0.469        1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.37            1.3e+004     0          
     Persistence Time: 2.74e+003 hr




                    

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