ChemSpider 2D Image | 4-Chloro-3-(1,2,3,4-tetrahydro-1-naphthalenylsulfamoyl)benzoic acid | C17H16ClNO4S

4-Chloro-3-(1,2,3,4-tetrahydro-1-naphthalenylsulfamoyl)benzoic acid

  • Molecular FormulaC17H16ClNO4S
  • Average mass365.831 Da
  • Monoisotopic mass365.048859 Da
  • ChemSpider ID3663180

More details:

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

4-Chlor-3-(1,2,3,4-tetrahydro-1-naphthalinylsulfamoyl)benzoesäure [German] [ACD/IUPAC Name]
4-Chloro-3-(1,2,3,4-tetrahydro-1-naphthalenylsulfamoyl)benzoic acid [ACD/IUPAC Name]
4-chloro-3-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)sulfonyl]benzoic acid
Acide 4-chloro-3-(1,2,3,4-tétrahydro-1-naphtalénylsulfamoyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-chloro-3-[[(1,2,3,4-tetrahydro-1-naphthalenyl)amino]sulfonyl]- [ACD/Index Name]
4-chloro-3-[(1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]benzoic acid
731793-18-3 [RN]
MFCD04631438 [MDL number]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 588.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 309.7±32.9 °C
Index of Refraction: 1.668
Molar Refractivity: 91.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 9.03
ACD/KOC (pH 5.5): 40.49
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 1.06
ACD/KOC (pH 7.4): 4.76
Polar Surface Area: 92 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 69.9±5.0 dyne/cm
Molar Volume: 245.5±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-011  (Modified Grain method)
    Subcooled liquid VP: 6.32E-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):  0.8451
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55593 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.637E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -10.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6225
   Biowin2 (Non-Linear Model)     :   0.2311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1971  (months      )
   Biowin4 (Primary Survey Model) :   3.0938  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0385
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2974
 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):  8.43E-007 Pa (6.32E-009 mm Hg)
  Log Koa (Koawin est  ): 14.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.56 
       Octanol/air (Koa) model:  161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6256 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.934 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7942
      Log Koc:  3.900 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  9.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.17E+009  hours   (4.876E+007 days)
    Half-Life from Model Lake : 1.277E+010  hours   (5.319E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.000886        7.87         1000       
   Water     7.88            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  6.31            1.3e+004     0          
     Persistence Time: 3.04e+003 hr

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