ChemSpider 2D Image | N~2~-(4-Methylphenyl)-N~3~-(2-methyl-2-propanyl)-3,4-dihydro-2,3(1H)-isoquinolinedicarboxamide | C22H27N3O2

N2-(4-Methylphenyl)-N3-(2-methyl-2-propanyl)-3,4-dihydro-2,3(1H)-isoquinolinedicarboxamide

  • Molecular FormulaC22H27N3O2
  • Average mass365.469 Da
  • Monoisotopic mass365.210327 Da
  • ChemSpider ID2932627

More details:

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

2,3(1H)-Isoquinolinedicarboxamide, N3-(1,1-dimethylethyl)-3,4-dihydro-N2-(4-methylphenyl)- [ACD/Index Name]
N2-(4-Methylphenyl)-N3-(2-methyl-2-propanyl)-3,4-dihydro-2,3(1H)-isochinolindicarboxamid [German] [ACD/IUPAC Name]
N2-(4-Méthylphényl)-N3-(2-méthyl-2-propanyl)-3,4-dihydro-2,3(1H)-isoquinoléinedicarboxamide [French] [ACD/IUPAC Name]
N2-(4-Methylphenyl)-N3-(2-methyl-2-propanyl)-3,4-dihydro-2,3(1H)-isoquinolinedicarboxamide [ACD/IUPAC Name]
318517-14-5 [RN]
MFCD01316078 [MDL number]
N3-(tert-butyl)-N2-(4-methylphenyl)-3,4-dihydro-2,3(1H)-isoquinolinedicarboxamide
N3-(TERT-BUTYL)-N2-(4-METHYLPHENYL)-3,4-DIHYDRO-2,3(1H)-ISOQUINOLINEDICARBOXAMIDE
N3-tert-butyl-N2-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-2,3-dicarboxamide
N3-tert-butyl-N2-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide

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

Bionet1_003095 [DBID]
MLS000326506 [DBID]
SMR000179047 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 631.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.4±3.0 kJ/mol
    Flash Point: 335.8±31.5 °C
    Index of Refraction: 1.604
    Molar Refractivity: 107.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 263.76
    ACD/KOC (pH 5.5): 1882.36
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 263.76
    ACD/KOC (pH 7.4): 1882.35
    Polar Surface Area: 61 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 311.8±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-012  (Modified Grain method)
    Subcooled liquid VP: 4.87E-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):  2.656
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.773 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 :   6.55E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.676E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -13.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7091
   Biowin2 (Non-Linear Model)     :   0.4853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9755  (months      )
   Biowin4 (Primary Survey Model) :   3.2354  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1714
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5296
 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):  6.49E-008 Pa (4.87E-010 mm Hg)
  Log Koa (Koawin est  ): 17.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46.2 
       Octanol/air (Koa) model:  6.19E+004 
   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 =  80.1428 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.602 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    :  3.214E+004
      Log Koc:  4.507 

 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 = 2.252 (BCF = 178.6)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.709E+012  hours   (7.12E+010 days)
    Half-Life from Model Lake : 1.864E+013  hours   (7.768E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       9.23e-006       3.2          1000       
   Water     8.71            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.72            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


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