ChemSpider 2D Image | 2-(1H-Benzotriazol-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline | C16H16N4

2-(1H-Benzotriazol-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline

  • Molecular FormulaC16H16N4
  • Average mass264.325 Da
  • Monoisotopic mass264.137512 Da
  • ChemSpider ID207409

More details:






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

2-(1H-Benzotriazol-1-ylmethyl)-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
2-(1H-Benzotriazol-1-ylméthyl)-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
2-(1H-Benzotriazol-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
Isoquinoline, 2-(1H-1,2,3-benzotriazol-1-ylmethyl)-1,2,3,4-tetrahydro- [ACD/Index Name]
147676-25-3 [RN]
2-(1H-1,2,3-benzotriazol-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline
2-(1H-1,2,3-benzotriazol-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline (en)
2-(benzotriazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline
AC1L5Z0K
AG-J-74137
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC41178 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 446.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 223.7±25.4 °C
Index of Refraction: 1.701
Molar Refractivity: 80.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 38.34
ACD/KOC (pH 5.5): 333.02
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 128.15
ACD/KOC (pH 7.4): 1113.16
Polar Surface Area: 34 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 53.7±7.0 dyne/cm
Molar Volume: 207.1±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-007  (Modified Grain method)
    Subcooled liquid VP: 4.88E-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):  2339
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  690.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.290E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -8.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4711
   Biowin2 (Non-Linear Model)     :   0.0839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2854  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1098  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1356
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2254
 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):  0.000651 Pa (4.88E-006 mm Hg)
  Log Koa (Koawin est  ): 10.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00461 
       Octanol/air (Koa) model:  0.0179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.143 
       Mackay model           :  0.269 
       Octanol/air (Koa) model:  0.589 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.1081 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.257 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.268E+005
      Log Koc:  5.514 

 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 = 1.043 (BCF = 11.03)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.563E+007  hours   (6.513E+005 days)
    Half-Life from Model Lake : 1.705E+008  hours   (7.105E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       0.000648        2.52         1000       
   Water     18.9            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.54e+003 hr




                    

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