ChemSpider 2D Image | Articaine | C13H20N2O3S

Articaine

  • Molecular FormulaC13H20N2O3S
  • Average mass284.375 Da
  • Monoisotopic mass284.119476 Da
  • ChemSpider ID29837

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Featured data source



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

23964-58-1 [RN]
245-957-7 [EINECS]
2-Thiophenecarboxylic acid, 4-methyl-3-((1-oxo-2-(propylamino)propyl)amino)-, methyl ester
2-Thiophenecarboxylic acid, 4-methyl-3-[[1-oxo-2-(propylamino)propyl]amino]-, methyl ester [ACD/Index Name]
3193
3-Propylamino-a-propionylamino-2-carbomethoxy-4-methylthiophene
4-Méthyl-3-[(N-propylalanyl)amino]-2-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
4-Methyl-3-[[1-oxo-2-(propylamino)propyl]amino]-2-thiophenecarboxylic Acid Methyl Ester
articaína [Spanish] [INN]
More...

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

HOE 40045 [DBID]
73HW87WZKH [DBID]
D7G2M6Z4GD [DBID]
HOE 045 [DBID]
Prestwick0_001032 [DBID]
Prestwick1_001032 [DBID]
SPBio_003094 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 440.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 220.3±28.7 °C
Index of Refraction: 1.556
Molar Refractivity: 77.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): -0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.85
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 7.65
ACD/KOC (pH 7.4): 118.41
Polar Surface Area: 96 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 241.4±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-008  (Modified Grain method)
    Subcooled liquid VP: 1.24E-006 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):  244.7
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28445 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.419E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -10.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2050
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6063  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8466  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4688
   Biowin6 (MITI Non-Linear Model):   0.1992
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2024
 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):  0.000165 Pa (1.24E-006 mm Hg)
  Log Koa (Koawin est  ): 13.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0181 
       Octanol/air (Koa) model:  3.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.396 
       Mackay model           :  0.592 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.5969 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.371 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.494 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  184.9
      Log Koc:  2.267 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.915 (BCF = 8.218)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.934E+009  hours   (1.639E+008 days)
    Half-Life from Model Lake : 4.291E+010  hours   (1.788E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       4.37e-006       2.74         1000       
   Water     21.3            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.093           8.1e+003     0          
     Persistence Time: 1.47e+003 hr




                    

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