Found 1 result

Search term: GAPYTIFLTNNPAB-CXAGYDPISA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (1R,3R)-5-Bromo-1,3-bis(2-methyl-2-propen-1-yl)-1,2,3,4-tetrahydroisoquinoline | C17H22BrN

(1R,3R)-5-Bromo-1,3-bis(2-methyl-2-propen-1-yl)-1,2,3,4-tetrahydroisoquinoline

  • Molecular FormulaC17H22BrN
  • Average mass320.267 Da
  • Monoisotopic mass319.093567 Da
  • ChemSpider ID5023189

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,3R)-5-Brom-1,3-bis(2-methyl-2-propen-1-yl)-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
(1R,3R)-5-Bromo-1,3-bis(2-méthyl-2-propén-1-yl)-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
(1R,3R)-5-Bromo-1,3-bis(2-methyl-2-propen-1-yl)-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
Isoquinoline, 5-bromo-1,2,3,4-tetrahydro-1,3-bis(2-methyl-2-propen-1-yl)-, (1R,3R)- [ACD/Index Name]
(1R,3R)-1,3-bis(2-methylprop-2-enyl)-5-bromo-1,2,3,4-tetrahydroisoquinoline
(1R,3R)-5-bromo-1,3-bis(2-methyl-2-propenyl)-1,2,3,4-tetrahydroisoquinoline
(1R,3R)-5-bromo-1,3-bis(2-methyl-2-propenyl)-1,2,3,4-tetrahydroisoquinoline hydrochloride
(1R,3R)-5-bromo-1,3-bis(2-methylprop-2-en-1-yl)-1,2,3,4-tetrahydroisoquinoline
(1R,3R)-5-bromo-1,3-bis(2-methylprop-2-enyl)-1,2,3,4-tetrahydroisoquinoline
1059732-50-1 [RN]
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 380.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.9±3.0 kJ/mol
    Flash Point: 184.2±27.9 °C
    Index of Refraction: 1.526
    Molar Refractivity: 85.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.34
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 8.11
    ACD/KOC (pH 5.5): 25.65
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 331.61
    ACD/KOC (pH 7.4): 1049.25
    Polar Surface Area: 12 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 34.0±3.0 dyne/cm
    Molar Volume: 279.4±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) =  6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-006  (Modified Grain method)
    Subcooled liquid VP: 4.59E-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):  0.5011
       log Kow used: 6.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1028 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.675E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.18  (KowWin est)
  Log Kaw used:  -3.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7027
   Biowin2 (Non-Linear Model)     :   0.0076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5448  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4643  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0769
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7095
 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):  0.00612 Pa (4.59E-005 mm Hg)
  Log Koa (Koawin est  ): 9.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00049 
       Octanol/air (Koa) model:  0.000508 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0174 
       Mackay model           :  0.0377 
       Octanol/air (Koa) model:  0.0391 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 313.2921 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.581 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.366150 E-17 cm3/molecule-sec
      Half-Life =     0.156 Days (at 7E11 mol/cm3)
      Half-Life =      3.734 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.454E+004
      Log Koc:  4.927 

 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 = 4.059 (BCF = 1.145e+004)
       log Kow used: 6.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      60.36  hours   (2.515 days)
    Half-Life from Model Lake :      808.6  hours   (33.69 days)

 Removal In Wastewater Treatment:
    Total removal:              92.79  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.00  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0127          0.672        1000       
   Water     3.41            900          1000       
   Soil      33.7            1.8e+003     1000       
   Sediment  62.9            8.1e+003     0          
     Persistence Time: 2.57e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement