ChemSpider 2D Image | (6E,8S,8aS)-5,7,7-Tricyano-8-(2,5-dimethoxyphenyl)-6-imino-2-isopropyl-1,2,3,5,6,7,8,8a-octahydroisoquinolinium | C23H26N5O2

(6E,8S,8aS)-5,7,7-Tricyano-8-(2,5-dimethoxyphenyl)-6-imino-2-isopropyl-1,2,3,5,6,7,8,8a-octahydroisoquinolinium

  • Molecular FormulaC23H26N5O2
  • Average mass404.484 Da
  • Monoisotopic mass404.208099 Da
  • ChemSpider ID5519959

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(6E,8S,8aS)-5,7,7-Tricyan-8-(2,5-dimethoxyphenyl)-6-imino-2-isopropyl-1,2,3,5,6,7,8,8a-octahydroisochinolinium [German] [ACD/IUPAC Name]
(6E,8S,8aS)-5,7,7-Tricyano-8-(2,5-diméthoxyphényl)-6-imino-2-isopropyl-1,2,3,5,6,7,8,8a-octahydroisoquinoléinium [French] [ACD/IUPAC Name]
(6E,8S,8aS)-5,7,7-Tricyano-8-(2,5-dimethoxyphenyl)-6-imino-2-isopropyl-1,2,3,5,6,7,8,8a-octahydroisoquinolinium [ACD/IUPAC Name]
Isoquinolinium, 5,7,7-tricyano-8-(2,5-dimethoxyphenyl)-1,2,3,5,6,7,8,8a-octahydro-6-imino-2-(1-methylethyl)-, (6E,8S,8aS)- [ACD/Index Name]

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

ZINC04312389 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 686.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.7±3.0 kJ/mol
Flash Point: 369.2±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 2.49
ACD/KOC (pH 5.5): 31.86
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 30.10
ACD/KOC (pH 7.4): 384.68
Polar Surface Area: 118 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.65E-013  (Modified Grain method)
    Subcooled liquid VP: 1.71E-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):  493
       log Kow used: 0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.989 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.084E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -17.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4058
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4024  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7143  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1364
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3034
 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):  2.28E-008 Pa (1.71E-010 mm Hg)
  Log Koa (Koawin est  ): 21.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  132 
       Octanol/air (Koa) model:  8.17E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.3100 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.644 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.696E+005
      Log Koc:  5.886 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.59 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.06E+016  hours   (8.582E+014 days)
    Half-Life from Model Lake : 2.247E+017  hours   (9.362E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       8.65e-010       0.427        1000       
   Water     4.17            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.33            3.89e+004    0          
     Persistence Time: 8.02e+003 hr

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