ChemSpider 2D Image | prianosin A | C18H14BrN3O2S

prianosin A

  • Molecular FormulaC18H14BrN3O2S
  • Average mass416.292 Da
  • Monoisotopic mass414.998993 Da
  • ChemSpider ID4678152

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,14S,16R)-19-Brom-15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7,10(22),19-pentaen-11,18-dion [German] [ACD/IUPAC Name]
(1S,14S,16R)-19-Bromo-15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7,10(22),19-pentaene-11,18-dione [ACD/IUPAC Name]
(1S,14S,16R)-19-Bromo-15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7,10(22),19-pentaène-11,18-dione [French] [ACD/IUPAC Name]
11H-8,13a-Methanopyrrolo[4',3',2':4,5]quino[7,8-d][1,3]benzothiazepine-6,11(2H)-dione, 12-bromo-3,5,7,8,9a,10-hexahydro-, (8S,9aR,13aS)- [ACD/Index Name]
prianosin A
(8S-(8α,9aβ,13aα))-12-Bromo-3,5,7,8,9a,10-hexahydro-11H-8,13a-methanopyrrolo(4',3',2':4,5)quino(7,8-d)(1,3)benzothiazepine-6,11(2H)-dione
112515-41-0 [RN]
11H-8,13a-Methanopyrrolo(4',3',2':4,5)quino(7,8-d)(1,3)benzothiazepine-6,11(2H)-dione, 12-bromo-3,5,7,8,9a,10-hexahydro-, (8S-(8α,9aβ,13aα))-
11H-8,13A-METHANOPYRROLO[4',3',2':4,5]QUINO[7,8-D][1,3]BENZOTHIAZEPINE-6,11(2H)-DIONE,12-BROMO-3,5,7,8,9A,10-HEXAHYDRO-, (8S,9AR,13AS)-
12-Bromo-3,5,7,8,9a,10-hexahydro-11H-8,13a-methanopyrrolo(4',3',2':4,5)quino(7,8-d)(1,3)benzothiazepine-6,11(2H)-dione (8S-(8α,9aβ,13aα))-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.2±0.1 g/cm3
Boiling Point: 720.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.3±3.0 kJ/mol
Flash Point: 389.5±32.9 °C
Index of Refraction: 2.013
Molar Refractivity: 97.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.70
ACD/LogD (pH 7.4): 0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.23
Polar Surface Area: 100 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 94.1±7.0 dyne/cm
Molar Volume: 192.3±7.0 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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-012  (Modified Grain method)
    Subcooled liquid VP: 8.83E-010 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):  113
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2388 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.031E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -14.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5414
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0007  (months      )
   Biowin4 (Primary Survey Model) :   3.0594  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0504
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3174
 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):  1.18E-007 Pa (8.83E-010 mm Hg)
  Log Koa (Koawin est  ): 15.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.5 
       Octanol/air (Koa) model:  1.46E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 412.4355 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.672 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.199500 E-17 cm3/molecule-sec
      Half-Life =     5.744 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.013E+004
      Log Koc:  4.304 

 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 = -0.339 (BCF = 0.4577)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.017E+012  hours   (3.341E+011 days)
    Half-Life from Model Lake : 8.746E+013  hours   (3.644E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       2.14e-006       0.62         1000       
   Water     33.3            1.44e+003    1000       
   Soil      66.6            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.53e+003 hr

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