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Search term: MF = 'C_{15}H_{16}N_{2}O_{4}S_{2}'
ChemSpider 2D Image | N-[4-(morpholinosulfonyl)phenyl]-2-thiophenecarboxamide | C15H16N2O4S2

N-[4-(morpholinosulfonyl)phenyl]-2-thiophenecarboxamide

  • Molecular FormulaC15H16N2O4S2
  • Average mass352.428 Da
  • Monoisotopic mass352.055145 Da
  • ChemSpider ID960720

More details:

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

2-Thiophenecarboxamide, N-[4-(4-morpholinylsulfonyl)phenyl]- [ACD/Index Name]
N-[4-(4-Morpholinylsulfonyl)phenyl]-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-[4-(4-Morpholinylsulfonyl)phenyl]-2-thiophenecarboxamide [ACD/IUPAC Name]
N-[4-(4-Morpholinylsulfonyl)phényl]-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
N-[4-(morpholinosulfonyl)phenyl]-2-thiophenecarboxamide
349617-57-8 [RN]
AC1LMGPW
AGN-PC-0K0X5F
CHEMBL1334391
N-(4-morpholin-4-ylsulfonylphenyl)thiophene-2-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2739/0116353 [DBID]
AK-918/13136076 [DBID]
BAS 02282261 [DBID]
BIM-0015116.P001 [DBID]
CBMicro_015259 [DBID]
MLS000061926 [DBID]
SMR000070787 [DBID]
ZINC00870299 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.649
    Molar Refractivity: 88.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.77
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 12.57
    ACD/KOC (pH 5.5): 213.08
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 12.57
    ACD/KOC (pH 7.4): 213.08
    Polar Surface Area: 112 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 64.2±3.0 dyne/cm
    Molar Volume: 244.2±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.92E-012  (Modified Grain method)
    Subcooled liquid VP: 1.49E-009 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):  146.3
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  557.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.510E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -13.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4426
   Biowin2 (Non-Linear Model)     :   0.0610
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3575  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5350  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0718
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1371
 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):  1.99E-007 Pa (1.49E-009 mm Hg)
  Log Koa (Koawin est  ): 15.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.1 
       Octanol/air (Koa) model:  271 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.1611 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.490 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  131.9
      Log Koc:  2.120 

 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 = 0.754 (BCF = 5.669)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.39E+011  hours   (2.663E+010 days)
    Half-Life from Model Lake : 6.971E+012  hours   (2.905E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       1.61e-005       2.98         1000       
   Water     25.1            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.37e+003 hr

    Click to predict properties on the Chemicalize site


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