ChemSpider 2D Image | (3R,4R,5R,6R,7S,8R,11S,13S,16R,17R,18Z)-16-Ethyl-6-hydroxy-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[,7~.0~3,8~]nonadeca-9,18-dien-4-yl 1H-pyrrole-2-carboxylate | C28H37NO7

(3R,4R,5R,6R,7S,8R,11S,13S,16R,17R,18Z)-16-Ethyl-6-hydroxy-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[,7.03,8]nonadeca-9,18-dien-4-yl 1H-pyrrole-2-carboxylate

  • Molecular FormulaC28H37NO7
  • Average mass499.596 Da
  • Monoisotopic mass499.256989 Da
  • ChemSpider ID4948011
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(3R,4R,5R,6R,7S,8R,11S,13S,16R,17R,18Z)-16-Ethyl-6-hydroxy-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[,7.03,8]nonadeca-9,18-dien-4-yl 1H-pyrrole-2-carboxylate [ACD/IUPAC Name]
(3R,4R,5R,6R,7S,8R,11S,13S,16R,17R,18Z)-16-Ethyl-6-hydroxy-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[,7.03,8]nonadeca-9,18-dien-4-yl-1H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
1H-Pyrrole-2-carboxylate de (3R,4R,5R,6R,7S,8R,11S,13S,16R,17R,18Z)-16-éthyl-6-hydroxy-13-méthoxy-5,17,19-triméthyl-14-oxo-2,15-dioxatétracyclo[,7.03,8]nonadéca-9,18-dién-4-yle [French] [ACD/IUPAC Name]
1H-Pyrrole-2-carboxylic acid, (1Z,3R,4R,7S,8aS,10aR,11R,12R,13R,14R,14aS)-4-ethyl-3,4,6,7,8,8a,10a,11,12,13,14,14a-dodecahydro-14-hydroxy-7-methoxy-1,3,13-trimethyl-6-oxo-11,14b-epoxy-14bH-naphth[2,1- e]oxecin-12-yl ester [ACD/Index Name]
18-Deoxynargenicin A1
81482-43-1 [RN]
Nodusmicin, 18-deoxy-, 9-(1H-pyrrole-2-carboxylate)

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 687.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.9±3.0 kJ/mol
Flash Point: 369.6±31.5 °C
Index of Refraction: 1.584
Molar Refractivity: 131.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 599.12
ACD/KOC (pH 5.5): 3386.46
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 599.12
ACD/KOC (pH 7.4): 3386.47
Polar Surface Area: 107 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 393.8±5.0 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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-017  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  3.653
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.704 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.612E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -15.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1381
   Biowin2 (Non-Linear Model)     :   0.0326
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3060  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5414  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3838
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1404
 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):  2.91E-012 Pa (2.18E-014 mm Hg)
  Log Koa (Koawin est  ): 18.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+006 
       Octanol/air (Koa) model:  8.36E+005 
   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 = 205.2304 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.393749 E-17 cm3/molecule-sec
      Half-Life =     0.042 Days (at 7E11 mol/cm3)
      Half-Life =      1.004 Hrs
   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    :  1302
      Log Koc:  3.115 

 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 = 1.369 (BCF = 23.4)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.718E+014  hours   (1.549E+013 days)
    Half-Life from Model Lake : 4.056E+015  hours   (1.69E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       0.00201         0.557        1000       
   Water     15              900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.177           8.1e+003     0          
     Persistence Time: 1.62e+003 hr


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