ChemSpider 2D Image | 2-(N-HEPTANOYL)THIOPHENE | C11H16OS

2-(N-HEPTANOYL)THIOPHENE

  • Molecular FormulaC11H16OS
  • Average mass196.309 Da
  • Monoisotopic mass196.092178 Da
  • ChemSpider ID124910

More details:

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

1-(2-Thienyl)-1-heptanon [German] [ACD/IUPAC Name]
1-(2-Thienyl)-1-heptanone [ACD/IUPAC Name]
1-(2-Thiényl)-1-heptanone [French] [ACD/IUPAC Name]
1-(2-thienyl)heptan-1-one
1-(thiophen-2-yl)heptan-1-one
1-Heptanone, 1-(2-thienyl)- [ACD/Index Name]
2-(N-HEPTANOYL)THIOPHENE
30711-40-1 [RN]
1-(2-Thenoyl)hexane
1-(2-Thienoyl)hexane
More...

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

CCRIS 4693 [DBID]
ZINC02510214 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 295.9±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 132.7±19.8 °C
Index of Refraction: 1.511
Molar Refractivity: 57.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 598.53
ACD/KOC (pH 5.5): 3384.07
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 598.53
ACD/KOC (pH 7.4): 3384.07
Polar Surface Area: 45 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 193.0±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00142  (Modified Grain method)
    Subcooled liquid VP: 0.00367 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):  19.37
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.894E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -3.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7693
   Biowin2 (Non-Linear Model)     :   0.8337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0412  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8114  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5180
   Biowin6 (MITI Non-Linear Model):   0.5546
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1094
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.489 Pa (0.00367 mm Hg)
  Log Koa (Koawin est  ): 6.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.13E-006 
       Octanol/air (Koa) model:  2.43E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000221 
       Mackay model           :  0.00049 
       Octanol/air (Koa) model:  0.000195 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1717 E-12 cm3/molecule-sec
      Half-Life =     0.589 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.063 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000356 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  560
      Log Koc:  2.748 

 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 = 1.501 (BCF = 31.69)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      38.72  hours   (1.613 days)
    Half-Life from Model Lake :      539.9  hours   (22.49 days)

 Removal In Wastewater Treatment:
    Total removal:              28.56  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.40  percent
    Total to Air:                0.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.27            14.1         1000       
   Water     22.7            360          1000       
   Soil      73.4            720          1000       
   Sediment  2.59            3.24e+003    0          
     Persistence Time: 470 hr

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