ChemSpider 2D Image | 2-Amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophenecarboxamide | C15H18N2O3S

2-Amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophenecarboxamide

  • Molecular FormulaC15H18N2O3S
  • Average mass306.380 Da
  • Monoisotopic mass306.103821 Da
  • ChemSpider ID3668032

More details:

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

2-Amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophencarboxamid [German] [ACD/IUPAC Name]
2-Amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophenecarboxamide [ACD/IUPAC Name]
2-Amino-N-[2-(3,4-diméthoxyphényl)éthyl]-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
3-Thiophenecarboxamide, 2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]- [ACD/Index Name]
(2-amino(3-thienyl))-N-[2-(3,4-dimethoxyphenyl)ethyl]carboxamide
2-Amino-N-(3,4-dimethoxyphenethyl)thiophene-3-carboxamide
2-Amino-N-[2-(3,4-dimethoxyphenyl)ethyl]thiophene-3-carboxamide
2-Amino-thiophene-3-carboxylic acid [2-(3,4-dimethoxy-phenyl)-ethyl]-amide
590360-06-8 [RN]
VS-03976

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

MFCD03946325 [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: 530.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.5±3.0 kJ/mol
    Flash Point: 274.4±30.1 °C
    Index of Refraction: 1.605
    Molar Refractivity: 85.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 45.86
    ACD/KOC (pH 5.5): 538.10
    ACD/LogD (pH 7.4): 2.49
    ACD/BCF (pH 7.4): 45.86
    ACD/KOC (pH 7.4): 538.11
    Polar Surface Area: 102 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 246.8±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-010  (Modified Grain method)
    Subcooled liquid VP: 3.21E-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):  243
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  238.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.574E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -13.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8966
   Biowin2 (Non-Linear Model)     :   0.9892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1419  (months      )
   Biowin4 (Primary Survey Model) :   3.5885  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1957
   Biowin6 (MITI Non-Linear Model):   0.0444
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3857
 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):  4.28E-006 Pa (3.21E-008 mm Hg)
  Log Koa (Koawin est  ): 15.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.701 
       Octanol/air (Koa) model:  1.53E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.4721 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.747 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  430.2
      Log Koc:  2.634 

 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 = 0.802 (BCF = 6.344)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.928E+012  hours   (1.22E+011 days)
    Half-Life from Model Lake : 3.194E+013  hours   (1.331E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       1.02e-007       3.49         1000       
   Water     24.2            1.44e+003    1000       
   Soil      75.7            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement