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Search term: MF = 'C_{17}H_{17}NO_{2}S'
ChemSpider 2D Image | N-Benzyl-5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-thiophenecarboxamide | C17H17NO2S

N-Benzyl-5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-thiophenecarboxamide

  • Molecular FormulaC17H17NO2S
  • Average mass299.387 Da
  • Monoisotopic mass299.097992 Da
  • ChemSpider ID626676

More details:

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

2-Thiophenecarboxamide, 5-(3-hydroxy-3-methyl-1-butyn-1-yl)-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-5-(3-hydroxy-3-methyl-1-butin-1-yl)-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-Benzyl-5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-thiophenecarboxamide [ACD/IUPAC Name]
N-Benzyl-5-(3-hydroxy-3-méthyl-1-butyn-1-yl)-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
[5-(3-hydroxy-3-methylbut-1-ynyl)(2-thienyl)]-N-benzylcarboxamide
5-(3-Hydroxy-3-methyl-but-1-ynyl)-thiophene-2-carboxylic acid benzylamide
N-benzyl-5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophene-2-carboxamide

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

A3364/0142843 [DBID]
ChemDiv2_002801 [DBID]
MLS000537294 [DBID]
SMR000143711 [DBID]
ZINC00117187 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 509.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 262.1±30.1 °C
Index of Refraction: 1.628
Molar Refractivity: 85.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 144.78
ACD/KOC (pH 5.5): 1225.31
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 144.78
ACD/KOC (pH 7.4): 1225.30
Polar Surface Area: 78 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 58.6±5.0 dyne/cm
Molar Volume: 240.4±5.0 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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.59E-012  (Modified Grain method)
    Subcooled liquid VP: 5.38E-010 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):  37.27
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  302.79 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiophenes
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.965E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -13.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7593
   Biowin2 (Non-Linear Model)     :   0.8212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2932  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4727  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0184
   Biowin6 (MITI Non-Linear Model):   0.0167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6823
 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):  7.17E-008 Pa (5.38E-010 mm Hg)
  Log Koa (Koawin est  ): 16.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.8 
       Octanol/air (Koa) model:  2.65E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.6207 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.753 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1160
      Log Koc:  3.064 

 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 = 1.573 (BCF = 37.44)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.015E+011  hours   (2.09E+010 days)
    Half-Life from Model Lake : 5.471E+012  hours   (2.28E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       3.48e-005       5.47         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.266           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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