ChemSpider 2D Image | Z-D-TIC-OH | C18H17NO4

Z-D-TIC-OH

  • Molecular FormulaC18H17NO4
  • Average mass311.332 Da
  • Monoisotopic mass311.115753 Da
  • ChemSpider ID599782

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-2-[(Benzyloxy)carbonyl]-1,2,3,4-tetrahydro-3-isochinolincarbonsäure [German] [ACD/IUPAC Name]
(3R)-2-[(Benzyloxy)carbonyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid [ACD/IUPAC Name]
146684-74-4 [RN]
2,3(1H)-Isoquinolinedicarboxylic acid, 3,4-dihydro-, 2-(phenylmethyl) ester, (3R)- [ACD/Index Name]
Acide (3R)-2-[(benzyloxy)carbonyl]-1,2,3,4-tétrahydro-3-isoquinoléinecarboxylique [French] [ACD/IUPAC Name]
Z-D-TIC-OH
(3R)-2-[(benzyloxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
(3R)-2-[(benzyloxy)carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
(3R)-2-Carbobenzoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
(3R)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 522.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 269.8±30.1 °C
    Index of Refraction: 1.620
    Molar Refractivity: 83.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 1.61
    ACD/BCF (pH 5.5): 3.97
    ACD/KOC (pH 5.5): 31.82
    ACD/LogD (pH 7.4): -0.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 67 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 58.7±3.0 dyne/cm
    Molar Volume: 237.9±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.15E-009  (Modified Grain method)
    Subcooled liquid VP: 3.94E-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):  32.88
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.342 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.98E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.908E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -11.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9343
   Biowin2 (Non-Linear Model)     :   0.9319
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7762  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9141  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1571
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2852
 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):  5.25E-005 Pa (3.94E-007 mm Hg)
  Log Koa (Koawin est  ): 14.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0571 
       Octanol/air (Koa) model:  168 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.673 
       Mackay model           :  0.82 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0273 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.207 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.747 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3361
      Log Koc:  3.526 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.295E-012  L/mol-sec
  Kb Half-Life at pH 8: 2.648E+009  years  
  Kb Half-Life at pH 7: 2.648E+010  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  8.98E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.15E+010  hours   (4.793E+008 days)
    Half-Life from Model Lake : 1.255E+011  hours   (5.229E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       6.05e-006       6.41         1000       
   Water     16.2            360          1000       
   Soil      83.2            720          1000       
   Sediment  0.589           3.24e+003    0          
     Persistence Time: 783 hr

    Click to predict properties on the Chemicalize site


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