ChemSpider 2D Image | Sulofenur | C16H15ClN2O3S

Sulofenur

  • Molecular FormulaC16H15ClN2O3S
  • Average mass350.820 Da
  • Monoisotopic mass350.049194 Da
  • ChemSpider ID54473

More details:

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

110311-27-8 [RN]
1H-Indene-5-sulfonamide, N-[[(4-chlorophenyl)amino]carbonyl]-2,3-dihydro- [ACD/Index Name]
N-[(4-Chlorophenyl)carbamoyl]-5-indanesulfonamide [ACD/IUPAC Name]
N-[(4-Chlorophényl)carbamoyl]-5-indanesulfonamide [French] [ACD/IUPAC Name]
N-[(4-Chlorophenyl)carbamoyl]indane-5-sulfonamide
N-[(4-Chlorphenyl)carbamoyl]-5-indansulfonamid [German] [ACD/IUPAC Name]
sulofenur [Spanish] [INN]
Sulofenur [BAN] [INN] [USAN]
sulofénur [French] [INN]
Sulofenurum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6607 [DBID]
AIDS020958 [DBID]
AIDS-020958 [DBID]
BRN 4205979 [DBID]
LY 186641 [DBID]
LY-186641 [DBID]
NCI60_014449 [DBID]
NCI60_019612 [DBID]
NSC642684 [DBID]
NSC645012 [DBID]
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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: 1.657
Molar Refractivity: 89.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 40.32
ACD/KOC (pH 5.5): 232.70
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 6.03
ACD/KOC (pH 7.4): 34.83
Polar Surface Area: 84 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 63.5±3.0 dyne/cm
Molar Volume: 242.0±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.46E-011  (Modified Grain method)
    Subcooled liquid VP: 1.14E-008 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):  2.723
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5532 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.604E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -7.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3981
   Biowin2 (Non-Linear Model)     :   0.0182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2173  (months      )
   Biowin4 (Primary Survey Model) :   3.1762  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2148
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5285
 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):  1.52E-006 Pa (1.14E-008 mm Hg)
  Log Koa (Koawin est  ): 11.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97 
       Octanol/air (Koa) model:  0.174 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.933 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.5797 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.552 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.203750 E-17 cm3/molecule-sec
      Half-Life =     0.140 Days (at 7E11 mol/cm3)
      Half-Life =      3.353 Hrs
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4196
      Log Koc:  3.623 

 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 = 2.322 (BCF = 210.1)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.73E+006  hours   (1.554E+005 days)
    Half-Life from Model Lake : 4.069E+007  hours   (1.695E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.0197          0.83         1000       
   Water     12.7            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  3.22            1.3e+004     0          
     Persistence Time: 1.79e+003 hr

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