ChemSpider 2D Image | Abecarnil | C24H24N2O4

Abecarnil

  • Molecular FormulaC24H24N2O4
  • Average mass404.458 Da
  • Monoisotopic mass404.173615 Da
  • ChemSpider ID59323

More details:






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

111841-85-1 [RN]
4-(Methoxymethyl)-6-(phenylmethoxy)-9 H -pyrido[3,4- b ]indole-3-carboxylic acid 1-methylethyl ester
6-(Benzyloxy)-4-(méthoxyméthyl)-9H-β-carboline-3-carboxylate d'isopropyle [French] [ACD/IUPAC Name]
9H-Pyrido[3,4-b]indole-3-carboxylic acid, 4-(methoxymethyl)-6-(phenylmethoxy)-, 1-methylethyl ester [ACD/Index Name]
Abecarnil [INN]
Isopropyl 6-(benzyloxy)-4-(methoxymethyl)-9H-β-carboline-3-carboxylate [ACD/IUPAC Name]
Isopropyl 6-(Benzyloxy)-4-(methoxymethyl)-b-carboline-3-carboxylate
Isopropyl-6-(benzyloxy)-4-(methoxymethyl)-9H-β-carbolin-3-carboxylat [German] [ACD/IUPAC Name]
IZM1PNJ3JL
4-(methoxymethyl)-6-(phenylmethoxy)-9H-pyrido[5,4-b]indole-3-carboxylic acid isopropyl ester
More...

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

6284 [DBID]
BRN 3657541 [DBID]
D02594 [DBID]
SH-524 [DBID]
ZK 112119 [DBID]
ZK-112119 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 620.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 328.9±31.5 °C
Index of Refraction: 1.647
Molar Refractivity: 117.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 4817.92
ACD/KOC (pH 5.5): 14419.19
ACD/LogD (pH 7.4): 5.24
ACD/BCF (pH 7.4): 5600.88
ACD/KOC (pH 7.4): 16762.47
Polar Surface Area: 73 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 324.4±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.67E-012  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  0.05735
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.93E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.262E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -14.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6418
   Biowin2 (Non-Linear Model)     :   0.8768
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4008  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5654  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0376
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1312
 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):  1.51E-007 Pa (1.13E-009 mm Hg)
  Log Koa (Koawin est  ): 18.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.9 
       Octanol/air (Koa) model:  1.2E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.7558 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.835 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.414E+005
      Log Koc:  5.150 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.537 (BCF = 344.1)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  7.93E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.485E+013  hours   (6.187E+011 days)
    Half-Life from Model Lake :  1.62E+014  hours   (6.749E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       7.02e-007       1.67         1000       
   Water     10.6            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  4               8.1e+003     0          
     Persistence Time: 1.92e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement