ChemSpider 2D Image | aranotin | C20H18N2O7S2

aranotin

  • Molecular FormulaC20H18N2O7S2
  • Average mass462.496 Da
  • Monoisotopic mass462.055542 Da
  • ChemSpider ID8587448

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,4S,5S,12R,15S,16S)-16-Hydroxy-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.01,14.03,12.04,10.015,21]tetracosa-6,9,17,20-tetraen-5-yl acetate [ACD/IUPAC Name]
(1R,4S,5S,12R,15S,16S)-16-Hydroxy-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.01,14.03,12.04,10.015,21]tetracosa-6,9,17,20-tetraen-5-yl-acetat [German] [ACD/IUPAC Name]
19885-51-9 [RN]
8H,16H-7a,15a-Epidithio-7H,15H-bisoxepino[3',4':4,5]pyrrolo[1,2-a:1',2'-d]pyrazine-7,15-dione, 5-(acetyloxy)-5,5a,13,13a-tetrahydro-13-hydroxy-, (5S,5aS,7aR,13S,13aS,15aR)- [ACD/Index Name]
Acétate de (1R,4S,5S,12R,15S,16S)-16-hydroxy-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.01,14.03,12.04,10.015,21]tétracosa-6,9,17,20-tétraén-5-yle [French] [ACD/IUPAC Name]
aranotin [USAN]
(5S,5aS,7aR,13S,13aS,15aR)-13-hydroxy-7,15-dioxo-5,5a,13,13a-tetrahydro-7H,8H,15H,16H-7a,15a-epidithiobisoxepino[3',4':4,5]pyrrolo[1,2-a:1',2'-d]pyrazin-5-yl acetate
[(1R,4S,5S,12R,15S,16S)-16-hydroxy-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.01,14.03,12.04,10.015,21]tetracosa-6,9,17,20-tetraen-5-yl] acetate
Antibiotic A 21101-III
aranotin; aranotina; aranotine; aranotinum
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2626 [DBID]
H56CKB2FFV [DBID]
3042102 [DBID]
L 53185 [DBID]
Lilly 53185 [DBID]
UNII-H56CKB2FFV [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 853.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 141.0±6.0 kJ/mol
Flash Point: 470.1±34.3 °C
Index of Refraction: 1.782
Molar Refractivity: 112.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.53
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.14
ACD/KOC (pH 5.5): 38.21
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.14
ACD/KOC (pH 7.4): 38.21
Polar Surface Area: 156 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 93.8±5.0 dyne/cm
Molar Volume: 267.6±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01E-018  (Modified Grain method)
    Subcooled liquid VP: 4.77E-015 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):  13.17
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.239E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -11.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2180
   Biowin2 (Non-Linear Model)     :   0.0361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9273  (months      )
   Biowin4 (Primary Survey Model) :   3.6234  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3593
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7809
 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):  6.36E-013 Pa (4.77E-015 mm Hg)
  Log Koa (Koawin est  ): 13.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.72E+006 
       Octanol/air (Koa) model:  9.51 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 553.1371 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.923 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    17.062500 E-17 cm3/molecule-sec
      Half-Life =     0.067 Days (at 7E11 mol/cm3)
      Half-Life =      1.612 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    :  11.58
      Log Koc:  1.064 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.805E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.829  years  
  Kb Half-Life at pH 7:      78.287  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.080 (BCF = 12.03)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.761E+009  hours   (4.067E+008 days)
    Half-Life from Model Lake : 1.065E+011  hours   (4.437E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       0.0134          0.36         1000       
   Water     23.4            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  0.143           1.3e+004     0          
     Persistence Time: 1.27e+003 hr

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