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ChemSpider 2D Image | Ethyl 1-formamido-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylate | C16H18N2O3

Ethyl 1-formamido-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylate

  • Molecular FormulaC16H18N2O3
  • Average mass286.326 Da
  • Monoisotopic mass286.131744 Da
  • ChemSpider ID2117468

More details:






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

1-Formamido-2,3,4,9-tétrahydro-1H-carbazole-6-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-Carbazole-6-carboxylic acid, 1-(formylamino)-2,3,4,9-tetrahydro-, ethyl ester [ACD/Index Name]
ethyl 1-(formylamino)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylate
Ethyl 1-formamido-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylate [ACD/IUPAC Name]
Ethyl-1-formamido-2,3,4,9-tetrahydro-1H-carbazol-6-carboxylat [German] [ACD/IUPAC Name]
332409-53-7 [RN]
8-Formylamino-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid ethyl ester
AC1MDP14
AGN-PC-0JVXOI
CHEMBL1582255
More...

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

AH-262/08459002 [DBID]
BAS 00454661 [DBID]
ChemDiv3_004603 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 546.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 284.4±26.8 °C
Index of Refraction: 1.625
Molar Refractivity: 79.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 71.16
ACD/KOC (pH 5.5): 736.98
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 71.16
ACD/KOC (pH 7.4): 736.98
Polar Surface Area: 71 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 58.3±5.0 dyne/cm
Molar Volume: 223.7±5.0 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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-010  (Modified Grain method)
    Subcooled liquid VP: 5.32E-008 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):  161.7
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  975.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.449E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -12.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0502
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5776  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8005  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3791
   Biowin6 (MITI Non-Linear Model):   0.2713
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2285
 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):  7.09E-006 Pa (5.32E-008 mm Hg)
  Log Koa (Koawin est  ): 15.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.423 
       Octanol/air (Koa) model:  358 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.7027 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.824 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2726
      Log Koc:  3.435 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.067 (BCF = 11.66)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.03E+011  hours   (1.262E+010 days)
    Half-Life from Model Lake : 3.305E+012  hours   (1.377E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       6.79e-007       1.65         1000       
   Water     18.4            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 1.56e+003 hr




                    

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