ChemSpider 2D Image | MFCD02258126 | C18H25NO6

MFCD02258126

  • Molecular FormulaC18H25NO6
  • Average mass351.394 Da
  • Monoisotopic mass351.168182 Da
  • ChemSpider ID16497850

More details:






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

(6,7-Dimethoxy-2-{[(2-methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-1-isochinolinyl)essigsäure [German] [ACD/IUPAC Name]
(6,7-Dimethoxy-2-{[(2-methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-1-isoquinolinyl)acetic acid [ACD/IUPAC Name]
[2-(tert-Butoxycarbonyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
1-Carboxymethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester
1-Isoquinolineacetic acid, 2-[(1,1-dimethylethoxy)carbonyl]-1,2,3,4-tetrahydro-6,7-dimethoxy- [ACD/Index Name]
2-(2-(tert-Butoxycarbonyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid
282524-92-9 [RN]
Acide (6,7-diméthoxy-2-{[(2-méthyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tétrahydro-1-isoquinoléinyl)acétique [French] [ACD/IUPAC Name]
MFCD02258126
[2-(TERT-BUTOXYCARBONYL)-6,7-DIMETHOXY-3,4-DIHYDRO-1H-ISOQUINOLIN-1-YL]ACETIC ACID
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 506.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 259.8±30.1 °C
Index of Refraction: 1.530
Molar Refractivity: 91.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 4.64
ACD/KOC (pH 5.5): 48.24
ACD/LogD (pH 7.4): -0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 85 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 294.7±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.23E-009  (Modified Grain method)
    Subcooled liquid VP: 4.42E-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):  28.63
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.563 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.06E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.329E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -13.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8670
   Biowin2 (Non-Linear Model)     :   0.9535
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3373  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8522  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2847
   Biowin6 (MITI Non-Linear Model):   0.1324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2732
 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):  5.89E-005 Pa (4.42E-007 mm Hg)
  Log Koa (Koawin est  ): 16.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0509 
       Octanol/air (Koa) model:  1.53E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.648 
       Mackay model           :  0.803 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.5253 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.434 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.725 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  324.4
      Log Koc:  2.511 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.430E-016  L/mol-sec
  Kb Half-Life at pH 8: 1.536E+014  years  
  Kb Half-Life at pH 7: 1.536E+015  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  6.06E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.811E+012  hours   (7.546E+010 days)
    Half-Life from Model Lake : 1.976E+013  hours   (8.232E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       1.62e-008       2.87         1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.429           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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