ChemSpider 2D Image | McN5652 | C19H21NS

McN5652

  • Molecular FormulaC19H21NS
  • Average mass295.442 Da
  • Monoisotopic mass295.139465 Da
  • ChemSpider ID4891622
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(6R,10bS)-6-[4-(Methylsulfanyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isochinolin [German] [ACD/IUPAC Name]
(6R,10bS)-6-[4-(Méthylsulfanyl)phényl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoléine [French] [ACD/IUPAC Name]
(6R,10bS)-6-[4-(Methylsulfanyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline [ACD/IUPAC Name]
McN5652 [Wiki]
Pyrrolo[2,1-a]isoquinoline, 1,2,3,5,6,10b-hexahydro-6-[4-(methylthio)phenyl]-, (6R,10bS)- [ACD/Index Name]
(?)-McN 5652
(±)-McN 5652
(±)-MCN 5652
(6R,10bS)-6-(4-(methylthio)phenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
(6R,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
More...

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

McN-5652 [DBID]
  • Experimental Physico-chemical Properties

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

Density: 1.2±0.1 g/cm3
Boiling Point: 433.1±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 215.7±25.4 °C
Index of Refraction: 1.661
Molar Refractivity: 91.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 4.67
ACD/KOC (pH 5.5): 17.41
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 194.10
ACD/KOC (pH 7.4): 722.91
Polar Surface Area: 29 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 248.0±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-007  (Modified Grain method)
    Subcooled liquid VP: 6.76E-006 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):  12.96
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.51488 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.929E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -6.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4563
   Biowin2 (Non-Linear Model)     :   0.0556
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2166  (months      )
   Biowin4 (Primary Survey Model) :   3.0650  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1261
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6101
 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):  0.000901 Pa (6.76E-006 mm Hg)
  Log Koa (Koawin est  ): 11.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00333 
       Octanol/air (Koa) model:  0.115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.107 
       Mackay model           :  0.21 
       Octanol/air (Koa) model:  0.902 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.6741 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.016 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.778E+005
      Log Koc:  5.762 

 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 = 2.917 (BCF = 825.3)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.841E+005  hours   (1.6E+004 days)
    Half-Life from Model Lake :  4.19E+006  hours   (1.746E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       0.0111          4.03         1000       
   Water     7.61            1.44e+003    1000       
   Soil      80.5            2.88e+003    1000       
   Sediment  11.9            1.3e+004     0          
     Persistence Time: 2.98e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form