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- 3 of 3 defined stereocentres

(8aR,12aS,13aR)-3-Methoxy-12-(methylsulfonyl)-5,8,8a,9,10,11,12,12a,13,13a-decahydro-6H-isoquinolino[2,1-g][1,6]naphthyridine

ChemSpider ID: 10211342
Molecular Formula: C₁₈H₂₆N₂O₃S
Monoisotopic mass: 350.166412 Da
Systematic name

(8aR,12aS,13aR)-3-Methoxy-12-(methylsulfonyl)-5,8,8a,9,10,11,12,12a,13,13a-decahydro-6H-isoquinolino[2,1-g][1,6]naphthyridine
SMILES and InChIs

SMILES:

CS(=O)(=O)N2CCC[C@@H]3C[N@]4CCc1cc(OC)ccc1[C@H]4C[C@H]23 Copied

Std. InChI:

InChI=1S/C18H26N2O3S/c1-23-15-5-6-16-13(10-15)7-9-19-12-14-4-3-8-20(24(2,21)22)17(14)11-18(16)19/h5-6,10,14,17-18H,3-4,7-9,11-12H2,1-2H3/t14-,17+,18-/m1/s1 Copied

Std. InChIKey:

JKDBLHWERQWYKF-FHLIZLRMSA-N Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	2.852	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.71	ACD/LogD (pH 7.4):	2.38
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	29.16
ACD/KOC (pH 5.5):	6.04	ACD/KOC (pH 7.4):	285.59
#H bond acceptors:	5	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	58.23 Å²
Index of Refraction:	1.618	Molar Refractivity:	94.437 cm³
Molar Volume:	269.653 cm³	Polarizability:	37.438 10^-24cm³
Surface Tension:	56.4010009765625 dyne/cm	Density:	1.3 g/cm³
Flash Point:	260.712 °C	Enthalpy of Vaporization:	77.759 kJ/mol
Boiling Point:	507.476 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-009  (Modified Grain method)
    Subcooled liquid VP: 3.44E-007 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):  479
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  614 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.834E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -9.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5620
   Biowin2 (Non-Linear Model)     :   0.2033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0369  (months      )
   Biowin4 (Primary Survey Model) :   3.0627  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1169
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2361
 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):  4.59E-005 Pa (3.44E-007 mm Hg)
  Log Koa (Koawin est  ): 11.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0654 
       Octanol/air (Koa) model:  0.193 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.703 
       Mackay model           :  0.84 
       Octanol/air (Koa) model:  0.939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.7293 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.789 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.771 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.613E+004
      Log Koc:  4.558 

 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 = 1.209 (BCF = 16.17)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  9.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.165E+008  hours   (4.853E+006 days)
    Half-Life from Model Lake : 1.271E+009  hours   (5.295E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.000234        1.58         1000       
   Water     14.9            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  0.123           1.3e+004     0          
     Persistence Time: 2.34e+003 hr