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Search term: MF = 'C_{17}H_{22}N_{2}O_{2}S_{2}'
ChemSpider 2D Image | N,N'-1,7-Heptanediyldi(2-thiophenecarboxamide) | C17H22N2O2S2

N,N'-1,7-Heptanediyldi(2-thiophenecarboxamide)

  • Molecular FormulaC17H22N2O2S2
  • Average mass350.499 Da
  • Monoisotopic mass350.112274 Da
  • ChemSpider ID1414591

More details:

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

2-Thiophenecarboxamide, N,N'-1,7-heptanediylbis- [ACD/Index Name]
N,N'-1,7-Heptandiyldi(2-thiophencarboxamid) [German] [ACD/IUPAC Name]
N,N'-1,7-Heptanediyldi(2-thiophenecarboxamide) [ACD/IUPAC Name]
N,N'-1,7-Heptanediyldi(2-thiophènecarboxamide) [French] [ACD/IUPAC Name]
2-thienyl-N-[7-(2-thienylcarbonylamino)heptyl]carboxamide
574713-13-6 [RN]
AC1LXX7B
AGN-PC-0K9ASA
AKOS003243752
MCULE-2209921323
More...

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

AG-205/07846001 [DBID]
ZINC02166217 [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: 634.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.8±3.0 kJ/mol
    Flash Point: 337.6±27.3 °C
    Index of Refraction: 1.582
    Molar Refractivity: 97.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.30
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 226.92
    ACD/KOC (pH 5.5): 1690.19
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 226.92
    ACD/KOC (pH 7.4): 1690.19
    Polar Surface Area: 115 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 292.5±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.42E-013  (Modified Grain method)
    Subcooled liquid VP: 2.6E-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):  1.715
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.837 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.22E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.533E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -10.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0010
   Biowin2 (Non-Linear Model)     :   0.9681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3162  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7529  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3179
   Biowin6 (MITI Non-Linear Model):   0.1097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6903
 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):  3.47E-008 Pa (2.6E-010 mm Hg)
  Log Koa (Koawin est  ): 14.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  86.5 
       Octanol/air (Koa) model:  106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.8605 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.861 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  9288
      Log Koc:  3.968 

 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 = 1.505 (BCF = 32)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  8.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.333E+009  hours   (5.556E+007 days)
    Half-Life from Model Lake : 1.455E+010  hours   (6.061E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.028           5.72         1000       
   Water     11.4            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  3.92            8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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