ChemSpider 2D Image | 5MCA-NAT | C14H17N3O3

5MCA-NAT

  • Molecular FormulaC14H17N3O3
  • Average mass275.303 Da
  • Monoisotopic mass275.126984 Da
  • ChemSpider ID3491018

More details:

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

[3-(2-Acétamidoéthyl)-1H-indol-5-yl]carbamate de méthyle [French] [ACD/IUPAC Name]
190277-13-5 [RN]
5MCA-NAT
5-Methoxycarbonylamino-N-acetyltryptamine
Carbamic acid, N-[3-[2-(acetylamino)ethyl]-1H-indol-5-yl]-, methyl ester [ACD/Index Name]
GR 135531
Methyl [3-(2-acetamidoethyl)-1H-indol-5-yl]carbamate [ACD/IUPAC Name]
Methyl-[3-(2-acetamidoethyl)-1H-indol-5-yl]carbamat [German] [ACD/IUPAC Name]
[190277-13-5] [RN]
104098-48-8 [RN]
More...

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

G0294_SIGMA [DBID]
NCGC00024854-01 [DBID]
Tocris-0896 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 896
      Binds with high affinity to MT3 melatonin sites in hamster brain, and low affinity (and no efficacy) at MT1 and MT2 melatonin receptors and thus can be used to discriminate between the melatonin recep tor subtypes. Tocris Bioscience 0896
      Binds with high affinity to MT3 melatonin sites in hamster brain, and low affinity (and no efficacy) at MT1 and MT2 melatonin receptors and thus can be used to discriminate between the melatonin receptor subtypes. Tocris Bioscience 896
      High affinity melatonin MT3 ligand Tocris Bioscience 0896, 896
      Melatonin (MT) Receptors Tocris Bioscience 896

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

Density: 1.3±0.1 g/cm3
Boiling Point: 525.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 271.4±27.3 °C
Index of Refraction: 1.642
Molar Refractivity: 77.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.60
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.31
ACD/KOC (pH 5.5): 184.89
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.31
ACD/KOC (pH 7.4): 184.90
Polar Surface Area: 83 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 213.1±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.25E-010  (Modified Grain method)
    Subcooled liquid VP: 7.36E-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):  1264
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1210 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.651E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -12.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9608
   Biowin2 (Non-Linear Model)     :   0.9670
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4150  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7811  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0037
   Biowin6 (MITI Non-Linear Model):   0.0358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3685
 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):  9.81E-006 Pa (7.36E-008 mm Hg)
  Log Koa (Koawin est  ): 14.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.306 
       Octanol/air (Koa) model:  45.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.1138 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5832
      Log Koc:  3.766 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.616E-004  L/mol-sec
  Kb Half-Life at pH 8:      83.944  years  
  Kb Half-Life at pH 7:     839.445  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.319 (BCF = 2.083)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.494E+011  hours   (1.456E+010 days)
    Half-Life from Model Lake : 3.812E+012  hours   (1.588E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       5.8e-007        1.21         1000       
   Water     36.2            900          1000       
   Soil      63.8            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

Click to predict properties on the Chemicalize site


Advertisement