ChemSpider 2D Image | LY382884 | C18H23NO4

LY382884

  • Molecular FormulaC18H23NO4
  • Average mass317.379 Da
  • Monoisotopic mass317.162720 Da
  • ChemSpider ID571061
  • defined stereocentres - 4 of 4 defined stereocentres


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

(3S,4aR,6S,8aR)-6-(4-Carboxybenzyl)decahydro-3-isochinolincarbonsäure [German] [ACD/IUPAC Name]
(3S,4aR,6S,8aR)-6-(4-Carboxybenzyl)decahydro-3-isoquinolinecarboxylic acid [ACD/IUPAC Name]
3-Isoquinolinecarboxylic acid, 6-[(4-carboxyphenyl)methyl]decahydro-, (3S,4aR,6S,8aR)- [ACD/Index Name]
Acide (3S,4aR,6S,8aR)-6-(4-carboxybenzyl)décahydro-3-isoquinoléinecarboxylique [French] [ACD/IUPAC Name]
LY382884
(3S,4aR,6S,8aR)-6-(4-carboxybenzyl)decahydroisoquinoline-3-carboxylic acid
(3S,4aR,6S,8aR)-6-(4-Carboxy-benzyl)-decahydro-isoquinoline-3-carboxylic acid
(3S,4aR,6S,8aR)-6-[(4-carboxyphenyl)methyl]-decahydroisoquinoline-3-carboxylic acid
211566-75-5 [RN]
6-(4-Carboxy-benzyl)-decahydro-isoquinoline-3-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C13730 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 540.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 280.8±25.9 °C
Index of Refraction: 1.575
Molar Refractivity: 85.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 257.5±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-012  (Modified Grain method)
    Subcooled liquid VP: 4.04E-009 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):  2.834
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.596E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -12.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0545
   Biowin2 (Non-Linear Model)     :   0.9628
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8998  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7579  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4849
   Biowin6 (MITI Non-Linear Model):   0.0894
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5199
 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):  5.39E-007 Pa (4.04E-009 mm Hg)
  Log Koa (Koawin est  ): 14.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.57 
       Octanol/air (Koa) model:  41.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.7930 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.158 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.061E+004
      Log Koc:  4.486 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  7.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.387E+011  hours   (5.779E+009 days)
    Half-Life from Model Lake : 1.513E+012  hours   (6.305E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  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       8.17e-005       2.32         1000       
   Water     26.2            360          1000       
   Soil      73.7            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 677 hr




                    

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