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Search term: MF = 'C_{17}H_{17}NO_{2}'

ChemSpider 2D Image | Benzyl-(3S)-1,2,3,4-tetrahydroisochinolin-3-carboxylat | C17H17NO2

Benzyl-(3S)-1,2,3,4-tetrahydroisochinolin-3-carboxylat

  • Molecular FormulaC17H17NO2
  • Average mass267.322 Da
  • Monoisotopic mass267.125916 Da
  • ChemSpider ID599784
  • 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 benzyle [French] [ACD/IUPAC Name]
3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, phenylmethyl ester, (3S)- [ACD/Index Name]
77497-96-2 [RN]
Benzyl (3S)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate [ACD/IUPAC Name]
benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
Benzyl-(3S)-1,2,3,4-tetrahydro-3-isochinolincarboxylat [German] [ACD/IUPAC Name]
Benzyl-(3S)-1,2,3,4-tetrahydroisochinolin-3-carboxylat
(3S)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid benzyl ester
(S)-1,2,3,4-TETRAHYDROISOQUINOLINE-3-CARBOXYLIC ACID BENZYL ESTER HYDROCHLORIDE
(S)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylicacid benzyl ester hydrochloride
More...

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

E784E3AR7M [DBID]
MFCD00799478 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 411.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 202.8±25.4 °C
Index of Refraction: 1.584
Molar Refractivity: 77.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 1.23
ACD/KOC (pH 5.5): 10.42
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 55.42
ACD/KOC (pH 7.4): 468.73
Polar Surface Area: 38 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 230.6±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-006  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  397.2
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.2 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 :   2.51E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.944E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -6.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1310
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7202  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6706  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2132
   Biowin6 (MITI Non-Linear Model):   0.0793
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4475
 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):  0.00215 Pa (1.61E-005 mm Hg)
  Log Koa (Koawin est  ): 10.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0014 
       Octanol/air (Koa) model:  0.0033 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0481 
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  0.209 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.9567 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.396 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0743 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.955E+004
      Log Koc:  4.291 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.464E-001  L/mol-sec
  Kb Half-Life at pH 8:      54.800  days   
  Kb Half-Life at pH 7:       1.500  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.722 (BCF = 52.68)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.814E+005  hours   (1.589E+004 days)
    Half-Life from Model Lake : 4.161E+006  hours   (1.734E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       0.0173          2.79         1000       
   Water     13.3            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.415           8.1e+003     0          
     Persistence Time: 1.63e+003 hr




                    

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