ChemSpider 2D Image | (3,4-Dihydro-1H-isoquinolin-2-yl)-(3-tetrazol-1-yl-phenyl)-methanone | C17H15N5O

(3,4-Dihydro-1H-isoquinolin-2-yl)-(3-tetrazol-1-yl-phenyl)-methanone

  • Molecular FormulaC17H15N5O
  • Average mass305.334 Da
  • Monoisotopic mass305.127655 Da
  • ChemSpider ID2479404

More details:

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

(3,4-Dihydro-1H-isoquinolin-2-yl)-(3-tetrazol-1-yl-phenyl)-methanone
3,4-Dihydro-2(1H)-isochinolinyl[3-(1H-tetrazol-1-yl)phenyl]methanon [German] [ACD/IUPAC Name]
3,4-Dihydro-2(1H)-isoquinoléinyl[3-(1H-tétrazol-1-yl)phényl]méthanone [French] [ACD/IUPAC Name]
3,4-Dihydro-2(1H)-isoquinolinyl[3-(1H-tetrazol-1-yl)phenyl]methanone [ACD/IUPAC Name]
Methanone, (3,4-dihydro-2(1H)-isoquinolinyl)[3-(1H-tetrazol-1-yl)phenyl]- [ACD/Index Name]
3,4-dihydro-1H-isoquinolin-2-yl-[3-(tetrazol-1-yl)phenyl]methanone
3,4-dihydroisoquinolin-2(1H)-yl[3-(1H-tetrazol-1-yl)phenyl]methanone
841221-92-9 [RN]

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

ASN 07438944 [DBID]
ZINC04966805 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 563.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 294.3±32.9 °C
    Index of Refraction: 1.717
    Molar Refractivity: 88.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.20
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 7.87
    ACD/KOC (pH 5.5): 152.42
    ACD/LogD (pH 7.4): 1.48
    ACD/BCF (pH 7.4): 7.87
    ACD/KOC (pH 7.4): 152.42
    Polar Surface Area: 64 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 59.2±7.0 dyne/cm
    Molar Volume: 225.2±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-009  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  1420
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  683.27 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.187E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -14.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8670
   Biowin2 (Non-Linear Model)     :   0.8745
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3953  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5441  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0873
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8398
 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):  1.44E-005 Pa (1.08E-007 mm Hg)
  Log Koa (Koawin est  ): 15.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.208 
       Octanol/air (Koa) model:  398 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.883 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.1190 E-12 cm3/molecule-sec
      Half-Life =     0.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.996 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.913 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.544E+005
      Log Koc:  5.189 

 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 = 0.116 (BCF = 1.307)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.914E+012  hours   (2.464E+011 days)
    Half-Life from Model Lake : 6.451E+013  hours   (2.688E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.64e-008       7.99         1000       
   Water     39.9            900          1000       
   Soil      60              1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


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