ChemSpider 2D Image | N-[(2S)-1-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-4-methyl-1-oxo-2-pentanyl]-6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinecarboxamide | C26H33N3O6

N-[(2S)-1-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-4-methyl-1-oxo-2-pentanyl]-6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinecarboxamide

  • Molecular FormulaC26H33N3O6
  • Average mass483.557 Da
  • Monoisotopic mass483.236938 Da
  • ChemSpider ID21357813

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2(1H)-Isoquinolinecarboxamide, N-[(1S)-1-[[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]carbonyl]-3-methylbutyl]-3,4-dihydro-6,7-dimethoxy- [ACD/Index Name]
N-[(2S)-1-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-4-methyl-1-oxo-2-pentanyl]-6,7-dimethoxy-3,4-dihydro-2(1H)-isochinolincarboxamid [German] [ACD/IUPAC Name]
N-[(2S)-1-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-4-méthyl-1-oxo-2-pentanyl]-6,7-diméthoxy-3,4-dihydro-2(1H)-isoquinoléinecarboxamide [French] [ACD/IUPAC Name]
N-[(2S)-1-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-4-methyl-1-oxo-2-pentanyl]-6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinecarboxamide [ACD/IUPAC Name]
(S)-N-(1-((2,3-dihydrobenzo[b][1,4]dioxin-6-yl)amino)-4-methyl-1-oxopentan-2-yl)-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carboxamide
1014105-82-8 [RN]
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-methyl-1-oxopentan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-methyl-1-oxopentan-2-yl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carboxamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 697.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.1±3.0 kJ/mol
    Flash Point: 375.4±31.5 °C
    Index of Refraction: 1.590
    Molar Refractivity: 131.2±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 3.39
    ACD/BCF (pH 5.5): 223.95
    ACD/KOC (pH 5.5): 1674.32
    ACD/LogD (pH 7.4): 3.39
    ACD/BCF (pH 7.4): 223.91
    ACD/KOC (pH 7.4): 1674.06
    Polar Surface Area: 98 Å2
    Polarizability: 52.0±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 388.6±3.0 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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.34E-016  (Modified Grain method)
    Subcooled liquid VP: 7.39E-013 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):  0.9184
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18343 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.085E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -18.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3098
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7690  (months      )
   Biowin4 (Primary Survey Model) :   3.5954  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1197
   Biowin6 (MITI Non-Linear Model):   0.0201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6100
 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):  9.85E-011 Pa (7.39E-013 mm Hg)
  Log Koa (Koawin est  ): 22.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04E+004 
       Octanol/air (Koa) model:  4.57E+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 = 216.6651 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.661E+005
      Log Koc:  5.425 

 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 = 2.002 (BCF = 100.5)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.029E+017  hours   (1.262E+016 days)
    Half-Life from Model Lake : 3.305E+018  hours   (1.377E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       5.4e-008        1.18         1000       
   Water     9.18            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.81            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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