ChemSpider 2D Image | N-Cyclopropyl-5-methyl-2-thiophenesulfonamide | C8H11NO2S2

N-Cyclopropyl-5-methyl-2-thiophenesulfonamide

  • Molecular FormulaC8H11NO2S2
  • Average mass217.308 Da
  • Monoisotopic mass217.023117 Da
  • ChemSpider ID1676819

More details:

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

2-Thiophenesulfonamide, N-cyclopropyl-5-methyl- [ACD/Index Name]
N-Cyclopropyl-5-methyl-2-thiophenesulfonamide [ACD/IUPAC Name]
N-Cyclopropyl-5-méthyl-2-thiophènesulfonamide [French] [ACD/IUPAC Name]
N-Cyclopropyl-5-methyl-2-thiophensulfonamid [German] [ACD/IUPAC Name]
620104-21-4 [RN]
cyclopropyl[(5-methyl(2-thienyl))sulfonyl]amine
N-cyclopropyl-5-methylthiophene-2-sulfonamide

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

ZINC02888894 [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: 360.4±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 171.8±28.4 °C
Index of Refraction: 1.612
Molar Refractivity: 53.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.44
ACD/KOC (pH 5.5): 173.59
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.44
ACD/KOC (pH 7.4): 173.58
Polar Surface Area: 83 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 55.8±5.0 dyne/cm
Molar Volume: 154.9±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000179 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):  696.8
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  964.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.017E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -4.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6988
   Biowin2 (Non-Linear Model)     :   0.6225
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6441  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4657  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1755
   Biowin6 (MITI Non-Linear Model):   0.0543
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0729
 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):  0.0239 Pa (0.000179 mm Hg)
  Log Koa (Koawin est  ): 6.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000126 
       Octanol/air (Koa) model:  1.39E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00452 
       Mackay model           :  0.00996 
       Octanol/air (Koa) model:  0.000111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0575 E-12 cm3/molecule-sec
      Half-Life =     1.766 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.189 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00724 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  135.8
      Log Koc:  2.133 

 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 = 0.840 (BCF = 6.918)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1999  hours   (83.31 days)
    Half-Life from Model Lake : 2.193E+004  hours   (913.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.18            42.4         1000       
   Water     28.9            900          1000       
   Soil      69.9            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 917 hr

Click to predict properties on the Chemicalize site


Advertisement