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Search term: CSEKGJHMTLHRNH (Found by InChIKey (skeleton match))

ChemSpider 2D Image | N-(2-Methoxyphenyl)-2-thiophenecarboxamide | C12H11NO2S

N-(2-Methoxyphenyl)-2-thiophenecarboxamide

  • Molecular FormulaC12H11NO2S
  • Average mass233.286 Da
  • Monoisotopic mass233.051056 Da
  • ChemSpider ID668564

More details:






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

2-Thiophenecarboxamide, N-(2-methoxyphenyl)- [ACD/Index Name]
N-(2-Methoxyphenyl)-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-(2-Methoxyphenyl)-2-thiophenecarboxamide [ACD/IUPAC Name]
N-(2-Méthoxyphényl)-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
136340-86-8 [RN]
AC1LG3KX
AGN-PC-0JW35R
Benzoic acid, 4-(aminomethyl)- (9CI)
CHEMBL1723514
MFCD00586836
More...

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

AG-690/10118044 [DBID]
CBDivE_014475 [DBID]
MLS000105331 [DBID]
SMR000102212 [DBID]
ZINC00239437 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 291.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 129.8±21.8 °C
Index of Refraction: 1.645
Molar Refractivity: 65.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.37
ACD/KOC (pH 5.5): 575.48
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.37
ACD/KOC (pH 7.4): 575.51
Polar Surface Area: 67 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 181.8±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-007  (Modified Grain method)
    Subcooled liquid VP: 5.35E-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):  531.4
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.563 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.080E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -8.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9785
   Biowin2 (Non-Linear Model)     :   0.9904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5713  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7937  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3979
   Biowin6 (MITI Non-Linear Model):   0.2423
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3014
 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):  0.000713 Pa (5.35E-006 mm Hg)
  Log Koa (Koawin est  ): 10.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00421 
       Octanol/air (Koa) model:  0.0167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.132 
       Mackay model           :  0.252 
       Octanol/air (Koa) model:  0.573 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.7662 E-12 cm3/molecule-sec
      Half-Life =     0.515 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.181 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.192 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  143
      Log Koc:  2.155 

 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 = 0.869 (BCF = 7.395)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.275E+007  hours   (9.481E+005 days)
    Half-Life from Model Lake : 2.482E+008  hours   (1.034E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       0.000443        12.4         1000       
   Water     22.3            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.0904          8.1e+003     0          
     Persistence Time: 1.44e+003 hr




                    

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