ChemSpider 2D Image | 6-[(3,3-Dimethyl-3,4-dihydro-1-isoquinolinyl)amino]hexanoic acid | C17H24N2O2

6-[(3,3-Dimethyl-3,4-dihydro-1-isoquinolinyl)amino]hexanoic acid

  • Molecular FormulaC17H24N2O2
  • Average mass288.385 Da
  • Monoisotopic mass288.183777 Da
  • ChemSpider ID2135973

More details:






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

6-[(3,3-Dimethyl-3,4-dihydro-1-isochinolinyl)amino]hexansäure [German] [ACD/IUPAC Name]
6-[(3,3-Dimethyl-3,4-dihydro-1-isoquinolinyl)amino]hexanoic acid [ACD/IUPAC Name]
6-[(3,3-Dimethyl-3,4-dihydroisoquinolin-1-yl)amino]hexanoic acid
Acide 6-[(3,3-diméthyl-3,4-dihydro-1-isoquinoléinyl)amino]hexanoïque [French] [ACD/IUPAC Name]
Hexanoic acid, 6-[(3,4-dihydro-3,3-dimethyl-1-isoquinolinyl)amino]- [ACD/Index Name]
187884-88-4 [RN]
6-((3,3-Dimethyl-3,4-dihydroisoquinolin-1-yl)amino)hexanoic acid
6-((3,4-Dihydro-3,3-dimethyl-1-isoquinolinyl)amino)hexanoic acid
6-(3,3-Dimethyl-3,4-dihydro-isoquinolin-1-ylamino)
6-(3,3-Dimethyl-3,4-dihydro-isoquinolin-1-ylamino)-hexanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/09281021 [DBID]
BAS 00329353 [DBID]
ZINC04008763 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 495.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 253.7±28.7 °C
Index of Refraction: 1.566
Molar Refractivity: 83.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 1.21
ACD/KOC (pH 5.5): 8.49
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.13
Polar Surface Area: 62 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 41.5±7.0 dyne/cm
Molar Volume: 256.9±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.02E-008  (Modified Grain method)
    Subcooled liquid VP: 2.26E-006 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):  1.61
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.647 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 :   1.75E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.419E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -10.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5537
   Biowin2 (Non-Linear Model)     :   0.1695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6395  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5953  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3280
   Biowin6 (MITI Non-Linear Model):   0.1514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1559
 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):  0.000301 Pa (2.26E-006 mm Hg)
  Log Koa (Koawin est  ): 15.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00996 
       Octanol/air (Koa) model:  422 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.264 
       Mackay model           :  0.443 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.6006 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.482 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.354 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8497
      Log Koc:  3.929 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.682E+008  hours   (2.367E+007 days)
    Half-Life from Model Lake : 6.198E+009  hours   (2.583E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       1.52e-005       2.96         1000       
   Water     7.69            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  21.3            8.1e+003     0          
     Persistence Time: 2.32e+003 hr




                    

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