ChemSpider 2D Image | A-86929 | C18H21NO2S

A-86929

  • Molecular FormulaC18H21NO2S
  • Average mass315.430 Da
  • Monoisotopic mass315.129303 Da
  • ChemSpider ID8017113
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(5aR,11bS)-2-Propyl-4,5,5a,6,7,11b-hexahydrobenzo[f]thieno[2,3-c]chinolin-9,10-diol [German] [ACD/IUPAC Name]
(5aR,11bS)-2-Propyl-4,5,5a,6,7,11b-hexahydrobenzo[f]thiéno[2,3-c]quinoléine-9,10-diol [French] [ACD/IUPAC Name]
(5aR,11bS)-2-Propyl-4,5,5a,6,7,11b-hexahydrobenzo[f]thieno[2,3-c]quinoline-9,10-diol [ACD/IUPAC Name]
171961-95-8 [RN]
A-86929 [Wiki]
Benzo[f]thieno[2,3-c]quinoline-9,10-diol, 4,5,5a,6,7,11b-hexahydro-2-propyl-, (5aR,11bS)- [ACD/Index Name]
S3ZIH99X6E
(5aR,11bS)-2-Propyl-4,5,5a,6,7,11b-hexahydro-3-thia-5-aza-cyclopenta[c]phenanthrene-9,10-diol
2-Propyl-4,5,5a,6,7,11b-hexahydro-3-thia-5-aza-cyclopenta[c]phenanthrene-9,10-diol
A-86929 [Japanese]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 515.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 265.5±30.1 °C
Index of Refraction: 1.640
Molar Refractivity: 90.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.07
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 25.71
ACD/KOC (pH 7.4): 175.68
Polar Surface Area: 81 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 249.7±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.04E-011  (Modified Grain method)
    Subcooled liquid VP: 3.54E-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):  54.96
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  100.26 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.806E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -13.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1468
   Biowin2 (Non-Linear Model)     :   0.9604
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4148  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1347
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4221
 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):  4.72E-007 Pa (3.54E-009 mm Hg)
  Log Koa (Koawin est  ): 18.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.36 
       Octanol/air (Koa) model:  4.86E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.7274 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.117E+006
      Log Koc:  6.048 

 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 = 2.768 (BCF = 586.4)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.666E+012  hours   (1.111E+011 days)
    Half-Life from Model Lake : 2.909E+013  hours   (1.212E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       8.9e-007        1.05         1000       
   Water     10              900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  7.51            8.1e+003     0          
     Persistence Time: 1.99e+003 hr




                    

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