ChemSpider 2D Image | N-(2-morpholinophenyl)-3-thiophenecarboxamide | C15H16N2O2S

N-(2-morpholinophenyl)-3-thiophenecarboxamide

  • Molecular FormulaC15H16N2O2S
  • Average mass288.365 Da
  • Monoisotopic mass288.093262 Da
  • ChemSpider ID2091816

More details:

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

3-Thiophenecarboxamide, N-[2-(4-morpholinyl)phenyl]- [ACD/Index Name]
N-(2-morpholinophenyl)-3-thiophenecarboxamide
N-[2-(4-Morpholinyl)phenyl]-3-thiophencarboxamid [German] [ACD/IUPAC Name]
N-[2-(4-Morpholinyl)phenyl]-3-thiophenecarboxamide [ACD/IUPAC Name]
N-[2-(4-Morpholinyl)phényl]-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
N-[2-(Morpholin-4-Yl)phenyl]thiophene-3-Carboxamide
701908-80-7 [RN]
HR-0379
S0K

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

ZINC00153993 [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: 383.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 185.5±27.9 °C
Index of Refraction: 1.654
Molar Refractivity: 81.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 14.98
ACD/KOC (pH 5.5): 190.66
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 33.87
ACD/KOC (pH 7.4): 431.14
Polar Surface Area: 70 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 221.1±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-009  (Modified Grain method)
    Subcooled liquid VP: 1.81E-007 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):  84.51
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  236.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.23E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.239E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -11.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2678
   Biowin2 (Non-Linear Model)     :   0.0172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2442  (months      )
   Biowin4 (Primary Survey Model) :   3.3394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0340
   Biowin6 (MITI Non-Linear Model):   0.0167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2120
 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):  2.41E-005 Pa (1.81E-007 mm Hg)
  Log Koa (Koawin est  ): 14.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  33.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.818 
       Mackay model           :  0.909 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.1720 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.801 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.863 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  233.1
      Log Koc:  2.368 

 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 = 1.310 (BCF = 20.44)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  7.23E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.375E+010  hours   (5.73E+008 days)
    Half-Life from Model Lake :   1.5E+011  hours   (6.251E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       2.99e-006       1.6          1000       
   Water     13.5            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  0.143           1.3e+004     0          
     Persistence Time: 2.45e+003 hr

Click to predict properties on the Chemicalize site


Advertisement