ChemSpider 2D Image | 2-(3,3-Dimethyl-3,4-dihydro-1-isoquinolinyl)-3-phenylpropanamide | C20H22N2O

2-(3,3-Dimethyl-3,4-dihydro-1-isoquinolinyl)-3-phenylpropanamide

  • Molecular FormulaC20H22N2O
  • Average mass306.401 Da
  • Monoisotopic mass306.173218 Da
  • ChemSpider ID2336676

More details:

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

1-Isoquinolineacetamide, 3,4-dihydro-3,3-dimethyl-α-(phenylmethyl)- [ACD/Index Name]
2-(3,3-Dimethyl-3,4-dihydro-1-isochinolinyl)-3-phenylpropanamid [German] [ACD/IUPAC Name]
2-(3,3-Diméthyl-3,4-dihydro-1-isoquinoléinyl)-3-phénylpropanamide [French] [ACD/IUPAC Name]
2-(3,3-Dimethyl-3,4-dihydro-1-isoquinolinyl)-3-phenylpropanamide [ACD/IUPAC Name]
2-(3,3-dimethyl(3,4-dihydroisoquinolyl))-3-phenylpropanamide
2-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-phenylpropanamide
2-(3,3-Dimethyl-3,4-dihydro-isoquinolin-1-yl)-3-phenyl-propionamide

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

A1724/0073413 [DBID]
AG-690/10255056 [DBID]
BAS 00899336 [DBID]
TimTec1_000428 [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: 496.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 254.3±28.7 °C
Index of Refraction: 1.602
Molar Refractivity: 93.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 279.38
ACD/KOC (pH 5.5): 1644.41
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 513.97
ACD/KOC (pH 7.4): 3025.17
Polar Surface Area: 55 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 42.9±7.0 dyne/cm
Molar Volume: 271.4±7.0 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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-009  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  0.2282
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14059 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.357E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -9.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8653
   Biowin2 (Non-Linear Model)     :   0.9295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1280  (months      )
   Biowin4 (Primary Survey Model) :   3.3255  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0925
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2753
 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):  1.77E-005 Pa (1.33E-007 mm Hg)
  Log Koa (Koawin est  ): 15.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.859 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9848 E-12 cm3/molecule-sec
      Half-Life =     0.535 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.422 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.369E+005
      Log Koc:  5.640 

 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 = 3.532 (BCF = 3402)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  7.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.412E+008  hours   (5.882E+006 days)
    Half-Life from Model Lake :  1.54E+009  hours   (6.417E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.54  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       0.000226        12.8         1000       
   Water     4.05            1.44e+003    1000       
   Soil      61.2            2.88e+003    1000       
   Sediment  34.7            1.3e+004     0          
     Persistence Time: 4.29e+003 hr

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