ChemSpider 2D Image | N-(3,3-Dimethyl-3,4-dihydro-1-isoquinolinyl)phenylalanine | C20H22N2O2

N-(3,3-Dimethyl-3,4-dihydro-1-isoquinolinyl)phenylalanine

  • Molecular FormulaC20H22N2O2
  • Average mass322.401 Da
  • Monoisotopic mass322.168121 Da
  • ChemSpider ID2135518

More details:






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

N-(3,3-Dimethyl-3,4-dihydro-1-isochinolinyl)phenylalanin [German] [ACD/IUPAC Name]
N-(3,3-Diméthyl-3,4-dihydro-1-isoquinoléinyl)phénylalanine [French] [ACD/IUPAC Name]
N-(3,3-Dimethyl-3,4-dihydro-1-isoquinolinyl)phenylalanine [ACD/IUPAC Name]
Phenylalanine, N-(3,4-dihydro-3,3-dimethyl-1-isoquinolinyl)- [ACD/Index Name]
(2S)-2-[(3,3-dimethyl-4H-isoquinolin-1-yl)amino]-3-phenylpropanoic acid
10.1016/j.bmcl.2013.01.103
1397005-80-9 [RN]
2-((3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino)-3-phenylpropanoic acid
2-(3,3-Dimethyl-3,4-dihydro-isoquinolin-1-ylamino)-3-phenyl-propionic acid
2-(3,3-dimethyl-3,4-dihydro-isoquinolin-1-ylamino)-3-phenyl-propionicacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/09281022 [DBID]
BAS 00329354 [DBID]
MFCD00608484 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 536.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 278.2±30.1 °C
Index of Refraction: 1.603
Molar Refractivity: 95.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 1.42
ACD/KOC (pH 5.5): 8.76
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 1.34
ACD/KOC (pH 7.4): 8.27
Polar Surface Area: 62 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 44.1±7.0 dyne/cm
Molar Volume: 276.6±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-009  (Modified Grain method)
    Subcooled liquid VP: 2.02E-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):  0.136
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.082371 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.888E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -10.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7202
   Biowin2 (Non-Linear Model)     :   0.5753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5115  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4825  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0855
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5206
 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):  2.69E-005 Pa (2.02E-007 mm Hg)
  Log Koa (Koawin est  ): 13.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  8.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.801 
       Mackay model           :  0.899 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.4535 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.373 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.85 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.116E+004
      Log Koc:  4.709 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.688E+008  hours   (3.62E+007 days)
    Half-Life from Model Lake : 9.478E+009  hours   (3.949E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       6.12e-005       2.75         1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.457           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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