ChemSpider 2D Image | N-(3-Pentanyl)-2-(2-thienyl)acetamide | C11H17NOS

N-(3-Pentanyl)-2-(2-thienyl)acetamide

  • Molecular FormulaC11H17NOS
  • Average mass211.324 Da
  • Monoisotopic mass211.103088 Da
  • ChemSpider ID583944

More details:

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

2-Thiopheneacetamide, N-(1-ethylpropyl)- [ACD/Index Name]
N-(3-Pentanyl)-2-(2-thienyl)acetamid [German] [ACD/IUPAC Name]
N-(3-Pentanyl)-2-(2-thienyl)acetamide [ACD/IUPAC Name]
N-(3-Pentanyl)-2-(2-thiényl)acétamide [French] [ACD/IUPAC Name]
N-(Pentan-3-yl)-2-(2-thienyl)acetamide
MFCD02862499
N-(1-ethylpropyl)-2-(2-thienyl)acetamide
N-(1-Ethyl-propyl)-2-thiophen-2-yl-acetamide
N-(ethylpropyl)-2-(2-thienyl)acetamide
N-(pentan-3-yl)-2-(thiophen-2-yl)acetamide
More...

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

ZINC00031731 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 373.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 179.9±23.2 °C
Index of Refraction: 1.520
Molar Refractivity: 60.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.00
ACD/KOC (pH 5.5): 505.26
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.00
ACD/KOC (pH 7.4): 505.26
Polar Surface Area: 57 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 200.6±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-006  (Modified Grain method)
    Subcooled liquid VP: 6.59E-005 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):  180.9
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  729.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.931E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -6.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9118
   Biowin2 (Non-Linear Model)     :   0.9636
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6031  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6797  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2280
   Biowin6 (MITI Non-Linear Model):   0.1604
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4129
 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):  0.00879 Pa (6.59E-005 mm Hg)
  Log Koa (Koawin est  ): 9.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000341 
       Octanol/air (Koa) model:  0.00094 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0122 
       Mackay model           :  0.0266 
       Octanol/air (Koa) model:  0.0699 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.5469 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.881 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1911
      Log Koc:  3.281 

 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 = 1.396 (BCF = 24.92)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.541E+005  hours   (1.059E+004 days)
    Half-Life from Model Lake : 2.772E+006  hours   (1.155E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       0.0243          5.76         1000       
   Water     14.9            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.187           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

Click to predict properties on the Chemicalize site


Advertisement