ChemSpider 2D Image | N-[3-(Dimethylamino)propyl]-8-methoxynaphtho[2,1-b]thiophene-4-carboxamide | C19H22N2O2S

N-[3-(Dimethylamino)propyl]-8-methoxynaphtho[2,1-b]thiophene-4-carboxamide

  • Molecular FormulaC19H22N2O2S
  • Average mass342.455 Da
  • Monoisotopic mass342.140198 Da
  • ChemSpider ID113921

More details:

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

N-[3-(Dimethylamino)propyl]-8-methoxynaphtho[2,1-b]thiophen-4-carboxamid [German] [ACD/IUPAC Name]
N-[3-(Dimethylamino)propyl]-8-methoxynaphtho[2,1-b]thiophene-4-carboxamide [ACD/IUPAC Name]
N-[3-(Diméthylamino)propyl]-8-méthoxynaphto[2,1-b]thiophène-4-carboxamide [French] [ACD/IUPAC Name]
Naphtho[2,1-b]thiophene-4-carboxamide, N-[3-(dimethylamino)propyl]-8-methoxy- [ACD/Index Name]
104314-34-3 [RN]
Dap-mnatc
N-(3-(Dimethylamino)propyl)-8-methoxynaphtho(2,1-b)thiophene-4-carboxamide
N-(3,3-Dimethylamino)propyl-8-methoxynaphtho(2,1-b)thiophene-4-carboxamide
N-(3,3-DIMETHYLAMINO)PROPYL-8-METHOXYNAPHTHO[2,1-B]THIOPHENE-4-CARBOXAMIDE
Naphtho(2,1-b)thiophene-4-carboxamide, N-(3-(dimethylamino)propyl)-8-methoxy-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 578.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 303.3±27.3 °C
Index of Refraction: 1.642
Molar Refractivity: 102.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.69
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 8.20
ACD/KOC (pH 7.4): 51.58
Polar Surface Area: 70 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 284.8±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-011  (Modified Grain method)
    Subcooled liquid VP: 3.57E-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):  0.4115
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.245 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.530E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -13.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7213
   Biowin2 (Non-Linear Model)     :   0.7032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0753  (months      )
   Biowin4 (Primary Survey Model) :   3.3482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1291
   Biowin6 (MITI Non-Linear Model):   0.0194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3620
 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):  4.76E-007 Pa (3.57E-009 mm Hg)
  Log Koa (Koawin est  ): 16.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.3 
       Octanol/air (Koa) model:  2.07E+004 
   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 = 107.1744 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.198 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.816E+004
      Log Koc:  4.450 

 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 = 2.107 (BCF = 127.9)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.334E+011  hours   (3.473E+010 days)
    Half-Life from Model Lake : 9.092E+012  hours   (3.788E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       2.34e-006       2.4          1000       
   Water     8.95            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.13            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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