ChemSpider 2D Image | 6-Amino-8-(2,3-dimethoxyphenyl)-2-propyl-2,3,8,8a-tetrahydro-5,5,7(1H)-isoquinolinetricarbonitrile | C23H25N5O2

6-Amino-8-(2,3-dimethoxyphenyl)-2-propyl-2,3,8,8a-tetrahydro-5,5,7(1H)-isoquinolinetricarbonitrile

  • Molecular FormulaC23H25N5O2
  • Average mass403.477 Da
  • Monoisotopic mass403.200836 Da
  • ChemSpider ID2822384

More details:






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

5,5,7(1H)-Isoquinolinetricarbonitrile, 6-amino-8-(2,3-dimethoxyphenyl)-2,3,8,8a-tetrahydro-2-propyl- [ACD/Index Name]
6-Amino-8-(2,3-dimethoxyphenyl)-2-propyl-2,3,8,8a-tetrahydro-5,5,7(1H)-isochinolintricarbonitril [German] [ACD/IUPAC Name]
6-Amino-8-(2,3-diméthoxyphényl)-2-propyl-2,3,8,8a-tétrahydro-5,5,7(1H)-isoquinoléinetricarbonitrile [French] [ACD/IUPAC Name]
6-Amino-8-(2,3-dimethoxyphenyl)-2-propyl-2,3,8,8a-tetrahydro-5,5,7(1H)-isoquinolinetricarbonitrile [ACD/IUPAC Name]
(8R,8aS)-6-amino-8-(2,3-dimethoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
362590-67-8 [RN]
6-amino-8-(2,3-dimethoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
6-Amino-8-(2,3-dimethoxy-phenyl)-2-propyl-2,3,8,8a-tetrahydro-1H-isoquinoline-5,5,7-tricarbonitrile
6-amino-8-(2,3-dimethoxyphenyl)-2-propyl-2,3,8,8a-tetrahydroisoquinoline-5,5,7(1H)-tricarbonitrile
AC1MSKV8
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12574327 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 681.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.0±3.0 kJ/mol
Flash Point: 365.8±31.5 °C
Index of Refraction: 1.612
Molar Refractivity: 111.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 71.97
ACD/KOC (pH 5.5): 630.76
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.77
ACD/KOC (pH 7.4): 1111.09
Polar Surface Area: 119 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 63.4±5.0 dyne/cm
Molar Volume: 320.2±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-013  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  84.65
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5080.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.521E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -19.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5596
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4268  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7576  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3063
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8682
 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):  1.72E-008 Pa (1.29E-010 mm Hg)
  Log Koa (Koawin est  ): 21.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  174 
       Octanol/air (Koa) model:  1.46E+009 
   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 = 197.2114 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.651 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.450625 E-17 cm3/molecule-sec
      Half-Life =     0.154 Days (at 7E11 mol/cm3)
      Half-Life =      3.691 Hrs
   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    :  6.898E+005
      Log Koc:  5.839 

 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 = 1.356 (BCF = 22.68)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.094E+017  hours   (2.539E+016 days)
    Half-Life from Model Lake : 6.648E+018  hours   (2.77E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       5.85e-011       0.962        1000       
   Water     9.86            4.32e+003    1000       
   Soil      90              8.64e+003    1000       
   Sediment  0.127           3.89e+004    0          
     Persistence Time: 5.36e+003 hr




                    

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