ChemSpider 2D Image | Ethyl 1,2,3,4-tetrahydro-1-isoquinolinecarboxylate | C12H15NO2

Ethyl 1,2,3,4-tetrahydro-1-isoquinolinecarboxylate

  • Molecular FormulaC12H15NO2
  • Average mass205.253 Da
  • Monoisotopic mass205.110275 Da
  • ChemSpider ID2395449

More details:

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

1,2,3,4-Tétrahydro-1-isoquinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
1,2,3,4-Tetrahydro-1-isoquinoline carboxylic acid ethyl ester
1,2,3,4-Tetrahydro-isoquinoline-1-carboxylic acid ethyl ester
106181-28-6 [RN]
1-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, ethyl ester [ACD/Index Name]
Ethyl 1,2,3,4-tetrahydro-1-isoquinolinecarboxylate [ACD/IUPAC Name]
Ethyl 1,2,3,4-tetrahydroisoquinoline-1-carboxylate
Ethyl-1,2,3,4-tetrahydro-1-isochinolincarboxylat [German] [ACD/IUPAC Name]
[106181-28-6] [RN]
1,2,3,4-Tetrahydro-1-isoquinolinecarboxylicacidethylester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01926226 [DBID]
A2156/0090571 [DBID]
BAS 02785782 [DBID]
CCRIS 4693 [DBID]
TimTec1_004574 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 313.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.4±3.0 kJ/mol
    Flash Point: 143.3±27.9 °C
    Index of Refraction: 1.528
    Molar Refractivity: 57.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): -0.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.36
    ACD/LogD (pH 7.4): 1.26
    ACD/BCF (pH 7.4): 3.99
    ACD/KOC (pH 7.4): 66.41
    Polar Surface Area: 38 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 38.5±3.0 dyne/cm
    Molar Volume: 186.4±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000235  (Modified Grain method)
    Subcooled liquid VP: 0.000991 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):  1.463e+004
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6326 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.338E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -5.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0325
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8354  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7553  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5155
   Biowin6 (MITI Non-Linear Model):   0.5164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5412
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.132 Pa (0.000991 mm Hg)
  Log Koa (Koawin est  ): 7.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E-005 
       Octanol/air (Koa) model:  7.48E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000819 
       Mackay model           :  0.00181 
       Octanol/air (Koa) model:  0.000598 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.9180 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.460 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  914.9
      Log Koc:  2.961 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.999E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.441  years  
  Kb Half-Life at pH 7:      24.406  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.613 (BCF = 4.106)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.036E+004  hours   (848.4 days)
    Half-Life from Model Lake : 2.222E+005  hours   (9260 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.244           2.92         1000       
   Water     32.8            360          1000       
   Soil      66.9            720          1000       
   Sediment  0.0888          3.24e+003    0          
     Persistence Time: 454 hr

    Click to predict properties on the Chemicalize site


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