ChemSpider 2D Image | 2,3,3-Trimethyl-1-(1-phenyl-1H-tetrazol-5-yl)-1,2,3,4-tetrahydroisoquinoline | C19H21N5

2,3,3-Trimethyl-1-(1-phenyl-1H-tetrazol-5-yl)-1,2,3,4-tetrahydroisoquinoline

  • Molecular FormulaC19H21N5
  • Average mass319.404 Da
  • Monoisotopic mass319.179688 Da
  • ChemSpider ID3255850

More details:

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

2,3,3-Trimethyl-1-(1-phenyl-1H-tetrazol-5-yl)-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
2,3,3-Triméthyl-1-(1-phényl-1H-tétrazol-5-yl)-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
2,3,3-Trimethyl-1-(1-phenyl-1H-tetrazol-5-yl)-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
2,3,3-Trimethyl-1-(1-phenyl-1H-tetrazol-5-yl)-1,2,3,4-tetrahydro-isoquinoline
Isoquinoline, 1,2,3,4-tetrahydro-2,3,3-trimethyl-1-(1-phenyl-1H-tetrazol-5-yl)- [ACD/Index Name]
2,3,3-trimethyl-1-(1-phenyltetrazol-5-yl)-1,4-dihydroisoquinoline
848988-09-0 [RN]

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

MLS000331580 [DBID]
SMR000220690 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 478.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.2±3.0 kJ/mol
    Flash Point: 243.1±31.5 °C
    Index of Refraction: 1.659
    Molar Refractivity: 97.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 2.25
    ACD/BCF (pH 5.5): 18.90
    ACD/KOC (pH 5.5): 165.22
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 120.25
    ACD/KOC (pH 7.4): 1051.37
    Polar Surface Area: 47 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 47.1±7.0 dyne/cm
    Molar Volume: 262.8±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-008  (Modified Grain method)
    Subcooled liquid VP: 6.32E-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):  1263
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  174.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.42E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.226E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -11.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3891
   Biowin2 (Non-Linear Model)     :   0.0432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9736  (months      )
   Biowin4 (Primary Survey Model) :   2.8818  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2456
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5411
 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):  8.43E-005 Pa (6.32E-007 mm Hg)
  Log Koa (Koawin est  ): 13.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0356 
       Octanol/air (Koa) model:  11.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.563 
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.2452 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.334 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.651 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.551E+006
      Log Koc:  6.407 

 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 = 0.997 (BCF = 9.921)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  8.42E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.243E+010  hours   (5.178E+008 days)
    Half-Life from Model Lake : 1.356E+011  hours   (5.649E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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-006       2.67         1000       
   Water     19.2            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  0.099           1.3e+004     0          
     Persistence Time: 2.09e+003 hr

    Click to predict properties on the Chemicalize site


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