ChemSpider 2D Image | N-[3-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)-4,5-dimethyl-2-thienyl]-2-furamide | C21H22N2O2S

N-[3-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)-4,5-dimethyl-2-thienyl]-2-furamide

  • Molecular FormulaC21H22N2O2S
  • Average mass366.477 Da
  • Monoisotopic mass366.140198 Da
  • ChemSpider ID4413340

More details:

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

2-Furancarboxamide, N-[3-[(3,4-dihydro-2(1H)-isoquinolinyl)methyl]-4,5-dimethyl-2-thienyl]- [ACD/Index Name]
N-[3-(3,4-Dihydro-2(1H)-isochinolinylmethyl)-4,5-dimethyl-2-thienyl]-2-furamid [German] [ACD/IUPAC Name]
N-[3-(3,4-Dihydro-2(1H)-isoquinoléinylméthyl)-4,5-diméthyl-2-thiényl]-2-furamide [French] [ACD/IUPAC Name]
N-[3-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)-4,5-dimethyl-2-thienyl]-2-furamide [ACD/IUPAC Name]
N-[3-(3,4-Dihydroisoquinolin-2(1H)-ylmethyl)-4,5-dimethyl-2-thienyl]-2-furamide
618409-03-3 [RN]
MFCD04440894
N-(3-((3,4-dihydroisoquinolin-2(1H)-yl)methyl)-4,5-dimethylthiophen-2-yl)furan-2-carboxamide
N-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,5-dimethylthiophen-2-yl]furan-2-carboxamide
N-[4,5-dimethyl-3-(2-1,2,3,4-tetrahydroisoquinolylmethyl)(2-thienyl)]-2-furylcarboxamide

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

IFLab1_005633 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 442.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.0±3.0 kJ/mol
    Flash Point: 221.5±28.7 °C
    Index of Refraction: 1.654
    Molar Refractivity: 106.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.92
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 8.66
    ACD/KOC (pH 5.5): 38.91
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 418.65
    ACD/KOC (pH 7.4): 1881.52
    Polar Surface Area: 74 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 57.0±3.0 dyne/cm
    Molar Volume: 289.3±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-011  (Modified Grain method)
    Subcooled liquid VP: 3E-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):  0.8429
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1157 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.064E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -12.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7420
   Biowin2 (Non-Linear Model)     :   0.5011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8557  (months      )
   Biowin4 (Primary Survey Model) :   3.0308  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3433
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4747
 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):  4E-007 Pa (3E-009 mm Hg)
  Log Koa (Koawin est  ): 16.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5 
       Octanol/air (Koa) model:  8.91E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 295.4772 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.063 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.571E+004
      Log Koc:  4.981 

 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 = 2.696 (BCF = 496.4)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.479E+010  hours   (2.699E+009 days)
    Half-Life from Model Lake : 7.068E+011  hours   (2.945E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       3.49e-005       0.869        1000       
   Water     7.87            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  6.3             1.3e+004     0          
     Persistence Time: 3.05e+003 hr

    Click to predict properties on the Chemicalize site


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