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ChemSpider 2D Image | N-[2-(3-Isopropenylphenyl)-2-propanyl]-3,4-dihydro-2(1H)-isoquinolinecarboxamide | C22H26N2O

N-[2-(3-Isopropenylphenyl)-2-propanyl]-3,4-dihydro-2(1H)-isoquinolinecarboxamide

  • Molecular FormulaC22H26N2O
  • Average mass334.455 Da
  • Monoisotopic mass334.204498 Da
  • ChemSpider ID658885

More details:

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

2(1H)-Isoquinolinecarboxamide, 3,4-dihydro-N-[1-methyl-1-[3-(1-methylethenyl)phenyl]ethyl]- [ACD/Index Name]
N-[2-(3-Isopropenylphenyl)-2-propanyl]-3,4-dihydro-2(1H)-isochinolincarboxamid [German] [ACD/IUPAC Name]
N-[2-(3-Isopropénylphényl)-2-propanyl]-3,4-dihydro-2(1H)-isoquinoléinecarboxamide [French] [ACD/IUPAC Name]
N-[2-(3-Isopropenylphenyl)-2-propanyl]-3,4-dihydro-2(1H)-isoquinolinecarboxamide [ACD/IUPAC Name]
327974-60-7 [RN]
N-[1-(3-isopropenylphenyl)-1-methylethyl]-3,4-dihydro-2(1H)-isoquinolinecarboxamide
N-[1-(3-isopropenylphenyl)-1-methylethyl]-3,4-dihydroisoquinoline-2(1H)-carboxamide
N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
N-{2-[3-(Prop-1-en-2-yl)phenyl]propan-2-yl}-3,4-dihydroisoquinoline-2(1H)-carboxamide

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

AG-690/15432224 [DBID]
BAS 02108010 [DBID]
ZINC00205661 [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: 514.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 265.2±28.7 °C
    Index of Refraction: 1.579
    Molar Refractivity: 102.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.87
    ACD/LogD (pH 5.5): 4.98
    ACD/BCF (pH 5.5): 3573.64
    ACD/KOC (pH 5.5): 12159.36
    ACD/LogD (pH 7.4): 4.98
    ACD/BCF (pH 7.4): 3573.61
    ACD/KOC (pH 7.4): 12159.27
    Polar Surface Area: 32 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 42.6±3.0 dyne/cm
    Molar Volume: 307.8±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-009  (Modified Grain method)
    Subcooled liquid VP: 1.43E-007 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):  0.09281
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1116 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 :   1.73E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.910E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -9.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4591
   Biowin2 (Non-Linear Model)     :   0.0528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1731  (months      )
   Biowin4 (Primary Survey Model) :   3.1432  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2276
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8965
 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):  1.91E-005 Pa (1.43E-007 mm Hg)
  Log Koa (Koawin est  ): 14.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.157 
       Octanol/air (Koa) model:  200 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.85 
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.5005 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.746 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.339E+005
      Log Koc:  5.637 

 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 = 3.734 (BCF = 5422)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.189E+007  hours   (2.579E+006 days)
    Half-Life from Model Lake : 6.752E+008  hours   (2.813E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       0.00044         1.28         1000       
   Water     3.1             1.44e+003    1000       
   Soil      54.5            2.88e+003    1000       
   Sediment  42.4            1.3e+004     0          
     Persistence Time: 4.75e+003 hr

    Click to predict properties on the Chemicalize site


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