ChemSpider 2D Image | tert-Butyl 6-cyano-1,2,3,4-tetrahydroisoquinoline-2-carboxylate | C15H18N2O2

tert-Butyl 6-cyano-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

  • Molecular FormulaC15H18N2O2
  • Average mass258.316 Da
  • Monoisotopic mass258.136841 Da
  • ChemSpider ID8575730

More details:

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

166398-33-0 [RN]
2(1H)-Isoquinolinecarboxylic acid, 6-cyano-3,4-dihydro-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 6-cyano-3,4-dihydro-2(1H)-isoquinolinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-6-cyan-3,4-dihydro-2(1H)-isochinolincarboxylat [German] [ACD/IUPAC Name]
6-Cyano-3,4-dihydro-2(1H)-isoquinoléinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-Butyl 6-cyano-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
[166398-33-0] [RN]
2(1H)-Isoquinolinecarboxylicacid, 6-cyano-3,4-dihydro-, 1,1-dimethylethyl ester
2(1H)-Isoquinolinecarboxylicacid,6-cyano-3,4-dihydro-,1,1-dimethylethyl ester
2-BOC-6-CYANO-3,4-DIHYDROISOQUINOLINE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 386.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.6±3.0 kJ/mol
    Flash Point: 187.7±27.9 °C
    Index of Refraction: 1.563
    Molar Refractivity: 72.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.38
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 181.89
    ACD/KOC (pH 5.5): 1442.71
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 181.89
    ACD/KOC (pH 7.4): 1442.71
    Polar Surface Area: 53 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 49.4±5.0 dyne/cm
    Molar Volume: 222.0±5.0 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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.21E-006  (Modified Grain method)
    Subcooled liquid VP: 7.37E-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):  13.94
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.435 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.514E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -8.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8818
   Biowin2 (Non-Linear Model)     :   0.9791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2123  (months      )
   Biowin4 (Primary Survey Model) :   3.3815  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0264
   Biowin6 (MITI Non-Linear Model):   0.0301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2723
 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):  0.00983 Pa (7.37E-005 mm Hg)
  Log Koa (Koawin est  ): 11.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000305 
       Octanol/air (Koa) model:  0.0935 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0109 
       Mackay model           :  0.0238 
       Octanol/air (Koa) model:  0.882 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0141 E-12 cm3/molecule-sec
      Half-Life =     0.509 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.108 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2256
      Log Koc:  3.353 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.190E-013  L/mol-sec
  Kb Half-Life at pH 8: 1.846E+011  years  
  Kb Half-Life at pH 7: 1.846E+012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.931 (BCF = 85.36)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.568E+006  hours   (2.32E+005 days)
    Half-Life from Model Lake : 6.074E+007  hours   (2.531E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       0.000828        12.2         1000       
   Water     9.37            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.659           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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