ChemSpider 2D Image | (1R,3R)-1,3-Diallyl-1,2,3,4-tetrahydro-5-isoquinolinamine | C15H20N2

(1R,3R)-1,3-Diallyl-1,2,3,4-tetrahydro-5-isoquinolinamine

  • Molecular FormulaC15H20N2
  • Average mass228.333 Da
  • Monoisotopic mass228.162643 Da
  • ChemSpider ID603960

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,3R)-1,3-Diallyl-1,2,3,4-tetrahydro-5-isochinolinamin [German] [ACD/IUPAC Name]
(1R,3R)-1,3-Diallyl-1,2,3,4-tétrahydro-5-isoquinoléinamine [French] [ACD/IUPAC Name]
(1R,3R)-1,3-Diallyl-1,2,3,4-tetrahydro-5-isoquinolinamine [ACD/IUPAC Name]
(1R,3R)-1,3-Diallyl-1,2,3,4-tetrahydroisoquinolin-5-amine
5-Isoquinolinamine, 1,2,3,4-tetrahydro-1,3-di-2-propen-1-yl-, (1R,3R)- [ACD/Index Name]
(1R,3R)-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinolin-5-amine
(1R,3R)-1,3-di(prop-2-en-1-yl)-1,2,3,4-tetrahydroisoquinolin-5-amine
(1R,3R)-1,3-diallyl-1,2,3,4-tetrahydro-5-isoquinolinylamine
(1R,3R)-1,3-diprop-2-enyl-5-1,2,3,4-tetrahydroisoquinolylamine
1,3-Diallyl-1,2,3,4-tetrahydro-5-isoquinolinamine [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41429042 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 358.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.4±3.0 kJ/mol
    Flash Point: 200.8±31.5 °C
    Index of Refraction: 1.543
    Molar Refractivity: 73.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): -0.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.89
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 10.05
    Polar Surface Area: 38 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 37.9±3.0 dyne/cm
    Molar Volume: 232.9±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.98E-006  (Modified Grain method)
    Subcooled liquid VP: 6.93E-005 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):  429.7
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  174.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.02E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.181E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -7.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6136
   Biowin2 (Non-Linear Model)     :   0.3885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5092  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3847  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0160
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0109
 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):  0.00924 Pa (6.93E-005 mm Hg)
  Log Koa (Koawin est  ): 10.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000325 
       Octanol/air (Koa) model:  0.0196 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0116 
       Mackay model           :  0.0253 
       Octanol/air (Koa) model:  0.61 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 368.5339 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.897 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0185 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9744
      Log Koc:  3.989 

 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 = 1.885 (BCF = 76.76)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.26E+006  hours   (5.251E+004 days)
    Half-Life from Model Lake : 1.375E+007  hours   (5.729E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.00451         0.657        1000       
   Water     12.8            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.669           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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