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ChemSpider 2D Image | 6,7-Dimethoxy-N-{3-[(3-methylbutyl)amino]-3-oxopropyl}-3,4-dihydro-2(1H)-isoquinolinecarboxamide | C20H31N3O4

6,7-Dimethoxy-N-{3-[(3-methylbutyl)amino]-3-oxopropyl}-3,4-dihydro-2(1H)-isoquinolinecarboxamide

  • Molecular FormulaC20H31N3O4
  • Average mass377.478 Da
  • Monoisotopic mass377.231445 Da
  • ChemSpider ID17486931

More details:






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

2(1H)-Isoquinolinecarboxamide, 3,4-dihydro-6,7-dimethoxy-N-[3-[(3-methylbutyl)amino]-3-oxopropyl]- [ACD/Index Name]
6,7-Dimethoxy-N-{3-[(3-methylbutyl)amino]-3-oxopropyl}-3,4-dihydro-2(1H)-isochinolincarboxamid [German] [ACD/IUPAC Name]
6,7-Diméthoxy-N-{3-[(3-méthylbutyl)amino]-3-oxopropyl}-3,4-dihydro-2(1H)-isoquinoléinecarboxamide [French] [ACD/IUPAC Name]
6,7-Dimethoxy-N-{3-[(3-methylbutyl)amino]-3-oxopropyl}-3,4-dihydro-2(1H)-isoquinolinecarboxamide [ACD/IUPAC Name]
6,7-dimethoxy-N-[3-(3-methylbutylamino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
6,7-dimethoxy-N-{3-[(3-methylbutyl)amino]-3-oxopropyl}-3,4-dihydroisoquinoline-2(1H)-carboxamide
929826-27-7 [RN]
N-(3-(isopentylamino)-3-oxopropyl)-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carboxamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 605.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 320.1±31.5 °C
Index of Refraction: 1.530
Molar Refractivity: 104.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.79
ACD/KOC (pH 5.5): 554.22
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.79
ACD/KOC (pH 7.4): 554.22
Polar Surface Area: 80 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 337.3±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-012  (Modified Grain method)
    Subcooled liquid VP: 6.82E-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):  52.66
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.2 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 :   7.30E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.886E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -16.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0965
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1197  (months      )
   Biowin4 (Primary Survey Model) :   3.5943  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1796
   Biowin6 (MITI Non-Linear Model):   0.0513
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1959
 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):  9.09E-008 Pa (6.82E-010 mm Hg)
  Log Koa (Koawin est  ): 18.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33 
       Octanol/air (Koa) model:  1.4E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.7997 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.286 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9703
      Log Koc:  3.987 

 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 = 1.016 (BCF = 10.38)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  7.3E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.558E+015  hours   (6.493E+013 days)
    Half-Life from Model Lake :   1.7E+016  hours   (7.083E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       9.89e-009       2.57         1000       
   Water     18.6            1.44e+003    1000       
   Soil      81.3            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.12e+003 hr




                    

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