ChemSpider 2D Image | (3bR,9aS)-4,5,9,9a,11,12-Hexahydro-3bH-pyrrolo[1,2-a]thieno[3',2':3,4]pyrido[1,2-c]pyrimidin-7(8H)-one | C13H16N2OS

(3bR,9aS)-4,5,9,9a,11,12-Hexahydro-3bH-pyrrolo[1,2-a]thieno[3',2':3,4]pyrido[1,2-c]pyrimidin-7(8H)-one

  • Molecular FormulaC13H16N2OS
  • Average mass248.344 Da
  • Monoisotopic mass248.098328 Da
  • ChemSpider ID111933
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3bR,9aS)-4,5,9,9a,11,12-Hexahydro-3bH-pyrrolo[1,2-a]thieno[3',2':3,4]pyrido[1,2-c]pyrimidin-7(8H)-on [German] [ACD/IUPAC Name]
(3bR,9aS)-4,5,9,9a,11,12-Hexahydro-3bH-pyrrolo[1,2-a]thieno[3',2':3,4]pyrido[1,2-c]pyrimidin-7(8H)-one [ACD/IUPAC Name]
(3bR,9aS)-4,5,9,9a,11,12-Hexahydro-3bH-pyrrolo[1,2-a]thiéno[3',2':3,4]pyrido[1,2-c]pyrimidin-7(8H)-one [French] [ACD/IUPAC Name]
5H-Pyrrolo(1,2-a)thieno(3',2':3,4)pyrido(1,2-c)pyrimidin-7(8H)-one, 3b,4,9,9a,11,12-hexahydro-, cis-(±)-
5H-Pyrrolo[1,2-a]thieno[3',2':3,4]pyrido[1,2-c]pyrimidin-7(8H)-one, 3b,4,9,9a,11,12-hexahydro-, (3bR,9aS)- [ACD/Index Name]
8,13-Diaza-3-thia-A-norgona-1,5(10)-dien-17-one
8,13-Dtndo
95846-66-5 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 427.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 212.2±28.7 °C
Index of Refraction: 1.672
Molar Refractivity: 68.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.94
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 4.55
ACD/KOC (pH 5.5): 94.73
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 6.06
ACD/KOC (pH 7.4): 126.23
Polar Surface Area: 52 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 62.3±5.0 dyne/cm
Molar Volume: 182.4±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.69E-007  (Modified Grain method)
    Subcooled liquid VP: 1.22E-005 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):  1895
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18294 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.087E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -8.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6889
   Biowin2 (Non-Linear Model)     :   0.6289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2665  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0772
   Biowin6 (MITI Non-Linear Model):   0.0405
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6468
 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):  0.00163 Pa (1.22E-005 mm Hg)
  Log Koa (Koawin est  ): 9.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00184 
       Octanol/air (Koa) model:  0.00189 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0625 
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  0.131 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.3432 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.908 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4242
      Log Koc:  3.628 

 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 = 0.297 (BCF = 1.98)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  6.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.493E+007  hours   (6.221E+005 days)
    Half-Life from Model Lake : 1.629E+008  hours   (6.786E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.00081         1.82         1000       
   Water     36.7            900          1000       
   Soil      63.2            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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