ChemSpider 2D Image | 2-Methyl-2-propanyl (3S)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate | C14H19NO2

2-Methyl-2-propanyl (3S)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate

  • Molecular FormulaC14H19NO2
  • Average mass233.306 Da
  • Monoisotopic mass233.141586 Da
  • ChemSpider ID7498003
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3S)-1,2,3,4-Tétrahydro-3-isoquinoléinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (3S)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(3S)-1,2,3,4-tetrahydro-3-isochinolincarboxylat [German] [ACD/IUPAC Name]
3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, 1,1-dimethylethyl ester, (3S)- [ACD/Index Name]
(R)-1,2,3,4-TETRAHYDRO-3-ISOQUINOLINECARBOXYLIC ACID T-BUTYL ESTER
(S)-1,2,3,4-TETRAHYDRO-3-ISOQUINOLINECARBOXYLIC ACID T-BUTYL ESTER
(S)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid tert-butyl ester
(S)-1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid tert-butyl ester hydrochloride
(S)-1,2,3,4-Tetrahydro-3-isoquinolinecarboxylicacidt-butylester
(S)-tert-butyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-17577]
    • Safety:

      20/21/22 Novochemy [NC-17577]
      20/21/36/37/39 Novochemy [NC-17577]
      GHS07; GHS09 Novochemy [NC-17577]
      H332; H403 Novochemy [NC-17577]
      P301+P310; P337+P313 Novochemy [NC-17577]
      R22 Novochemy [NC-17577]
      Warning Novochemy [NC-17577]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 331.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.4±3.0 kJ/mol
Flash Point: 154.4±24.6 °C
Index of Refraction: 1.519
Molar Refractivity: 66.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.82
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 25.88
ACD/KOC (pH 7.4): 267.72
Polar Surface Area: 38 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 219.5±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.55E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000482 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):  1210
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1492.4 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 :   7.26E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.169E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -5.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8352
   Biowin2 (Non-Linear Model)     :   0.9768
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5613  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3978
   Biowin6 (MITI Non-Linear Model):   0.1841
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1409
 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):  0.0643 Pa (0.000482 mm Hg)
  Log Koa (Koawin est  ): 8.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.67E-005 
       Octanol/air (Koa) model:  5.22E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00168 
       Mackay model           :  0.00372 
       Octanol/air (Koa) model:  0.00416 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.1191 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.490 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0027 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1978
      Log Koc:  3.296 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.668E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.317  years  
  Kb Half-Life at pH 7:      13.170  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.456 (BCF = 28.55)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  7.26E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.232E+004  hours   (513.3 days)
    Half-Life from Model Lake : 1.345E+005  hours   (5605 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.112           2.98         1000       
   Water     19.3            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.286           8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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