ChemSpider 2D Image | N-[3-(Dipropylamino)propyl]-2-isobutyl-6,7-dimethoxy-1-oxo-1,2-dihydro-4-isoquinolinecarboxamide | C25H39N3O4

N-[3-(Dipropylamino)propyl]-2-isobutyl-6,7-dimethoxy-1-oxo-1,2-dihydro-4-isoquinolinecarboxamide

  • Molecular FormulaC25H39N3O4
  • Average mass445.595 Da
  • Monoisotopic mass445.294067 Da
  • ChemSpider ID4480352

More details:

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

4-Isoquinolinecarboxamide, N-[3-(dipropylamino)propyl]-1,2-dihydro-6,7-dimethoxy-2-(2-methylpropyl)-1-oxo- [ACD/Index Name]
N-[3-(Dipropylamino)propyl]-2-isobutyl-6,7-dimethoxy-1-oxo-1,2-dihydro-4-isochinolincarboxamid [German] [ACD/IUPAC Name]
N-[3-(Dipropylamino)propyl]-2-isobutyl-6,7-diméthoxy-1-oxo-1,2-dihydro-4-isoquinoléinecarboxamide [French] [ACD/IUPAC Name]
N-[3-(Dipropylamino)propyl]-2-isobutyl-6,7-dimethoxy-1-oxo-1,2-dihydro-4-isoquinolinecarboxamide [ACD/IUPAC Name]

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

UNM000000807401 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 634.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.7±3.0 kJ/mol
Flash Point: 337.2±31.5 °C
Index of Refraction: 1.528
Molar Refractivity: 127.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.24
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 1.45
ACD/KOC (pH 7.4): 11.67
Polar Surface Area: 71 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 413.4±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.69E-014  (Modified Grain method)
    Subcooled liquid VP: 4.03E-011 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):  8.278
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.863E-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:  -14.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0143
   Biowin2 (Non-Linear Model)     :   0.9871
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7350  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3151
   Biowin6 (MITI Non-Linear Model):   0.0457
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7182
 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):  5.37E-009 Pa (4.03E-011 mm Hg)
  Log Koa (Koawin est  ): 17.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  558 
       Octanol/air (Koa) model:  1E+005 
   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 = 170.5885 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.752 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  5.551E+004
      Log Koc:  4.744 

 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 = 1.358 (BCF = 22.83)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.398E+013  hours   (1.833E+012 days)
    Half-Life from Model Lake : 4.798E+014  hours   (1.999E+013 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       2.88e-006       1.35         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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