ChemSpider 2D Image | 2-(4-Biphenylyl)-N-(2-thienylmethyl)acetamide | C19H17NOS

2-(4-Biphenylyl)-N-(2-thienylmethyl)acetamide

  • Molecular FormulaC19H17NOS
  • Average mass307.409 Da
  • Monoisotopic mass307.103088 Da
  • ChemSpider ID1851031

More details:

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

[1,1'-Biphenyl]-4-acetamide, N-(2-thienylmethyl)- [ACD/Index Name]
2-(4-Biphenylyl)-N-(2-thienylmethyl)acetamid [German] [ACD/IUPAC Name]
2-(4-Biphenylyl)-N-(2-thienylmethyl)acetamide [ACD/IUPAC Name]
2-(4-Biphénylyl)-N-(2-thiénylméthyl)acétamide [French] [ACD/IUPAC Name]
2-(Biphenyl-4-yl)-N-(2-thienylmethyl)acetamide
2-(biphenyl-4-yl)-N-(thiophen-2-ylmethyl)acetamide
2-Biphenyl-4-yl-N-thiophen-2-ylmethyl-acetamide
MFCD04566590

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

Density: 1.2±0.1 g/cm3
Boiling Point: 552.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 288.2±30.1 °C
Index of Refraction: 1.621
Molar Refractivity: 91.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1718.83
ACD/KOC (pH 5.5): 7200.75
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1718.83
ACD/KOC (pH 7.4): 7200.75
Polar Surface Area: 57 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 260.2±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-010  (Modified Grain method)
    Subcooled liquid VP: 1.97E-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):  2.347
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2346 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.206E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -9.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9941
   Biowin2 (Non-Linear Model)     :   0.9761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4128  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5460  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0886
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7879
 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):  2.63E-006 Pa (1.97E-008 mm Hg)
  Log Koa (Koawin est  ): 13.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14 
       Octanol/air (Koa) model:  17.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.2247 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.113 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.727E+005
      Log Koc:  5.436 

 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 = 2.614 (BCF = 410.9)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.537E+008  hours   (6.403E+006 days)
    Half-Life from Model Lake : 1.676E+009  hours   (6.985E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.00298         6.23         1000       
   Water     10.5            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  4.99            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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