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ChemSpider 2D Image | (−)-Quinocarcin | C18H22N2O4

(−)-Quinocarcin

  • Molecular FormulaC18H22N2O4
  • Average mass330.378 Da
  • Monoisotopic mass330.157959 Da
  • ChemSpider ID139425

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(−)-Quinocarcin
(-)-Quinocarcin
(1S,2R,3R,5S,6R,9R)-11-Methoxy-18-methyl-7-oxa-17,18-diazapentacyclo[7.7.1.12,5.06,17.010,15]octadeca-10,12,14-trien-3-carbonsäure [German] [ACD/IUPAC Name]
(1S,2R,3R,5S,6R,9R)-11-Methoxy-18-methyl-7-oxa-17,18-diazapentacyclo[7.7.1.12,5.06,17.010,15]octadeca-10,12,14-triene-3-carboxylic acid [ACD/IUPAC Name]
3,6-Imino-1H-2-oxa-11c-azanaphth[1,2,3-cd]azulene-5-carboxylic acid, 2a,3,4,5,6,6a,7,11b-octahydro-11-methoxy-12-methyl-, (2aR,3S,5R,6R,6aS,11bR)- [ACD/Index Name]
84573-33-1 [RN]
Acide (1S,2R,3R,5S,6R,9R)-11-méthoxy-18-méthyl-7-oxa-17,18-diazapentacyclo[7.7.1.12,5.06,17.010,15]octadéca-10,12,14-triène-3-carboxylique [French] [ACD/IUPAC Name]
Antibiotic DC 52
Quinocarcin
(?)-quinocarcin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DC 52 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 521.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 269.1±30.1 °C
Index of Refraction: 1.666
Molar Refractivity: 86.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): -0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 62 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 65.9±5.0 dyne/cm
Molar Volume: 233.8±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) =  -2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-012  (Modified Grain method)
    Subcooled liquid VP: 5.24E-009 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):  2.093e+004
       log Kow used: -2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82528 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.709E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.91  (KowWin est)
  Log Kaw used:  -15.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0916
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1824  (months      )
   Biowin4 (Primary Survey Model) :   3.1795  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0009
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7830
 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):  6.99E-007 Pa (5.24E-009 mm Hg)
  Log Koa (Koawin est  ): 12.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29 
       Octanol/air (Koa) model:  0.502 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 276.1473 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.888 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  248.1
      Log Koc:  2.395 

 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: -2.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.24E+013  hours   (3.016E+012 days)
    Half-Life from Model Lake : 7.898E+014  hours   (3.291E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.09e-008       0.93         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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