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Search term: MF = 'C_{10}H_{11}Cl_{2}NO_{3}S'
ChemSpider 2D Image | 2,4-Dichloro-6-(1-pyrrolidinylsulfonyl)phenol | C10H11Cl2NO3S

2,4-Dichloro-6-(1-pyrrolidinylsulfonyl)phenol

  • Molecular FormulaC10H11Cl2NO3S
  • Average mass296.170 Da
  • Monoisotopic mass294.983673 Da
  • ChemSpider ID2258523

More details:

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

2,4-Dichlor-6-(1-pyrrolidinylsulfonyl)phenol [German] [ACD/IUPAC Name]
2,4-Dichloro-6-(1-pyrrolidinylsulfonyl)phenol [ACD/IUPAC Name]
2,4-Dichloro-6-(1-pyrrolidinylsulfonyl)phénol [French] [ACD/IUPAC Name]
Phenol, 2,4-dichloro-6-(1-pyrrolidinylsulfonyl)- [ACD/Index Name]
2,4-dichloro-6-(pyrrolidin-1-ylsulfonyl)phenol
4,6-dichloro-2-(pyrrolidinylsulfonyl)phenol
CHEMBL379855
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL379855/

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

ZINC04539367 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 433.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 216.2±31.5 °C
Index of Refraction: 1.627
Molar Refractivity: 67.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 294.16
ACD/KOC (pH 5.5): 1685.61
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 7.93
ACD/KOC (pH 7.4): 45.42
Polar Surface Area: 66 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 189.4±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-008  (Modified Grain method)
    Subcooled liquid VP: 1.05E-006 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):  230.9
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1028.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.688E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -8.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3575
   Biowin2 (Non-Linear Model)     :   0.0131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1879  (months      )
   Biowin4 (Primary Survey Model) :   3.1294  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0029
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5587
 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):  0.00014 Pa (1.05E-006 mm Hg)
  Log Koa (Koawin est  ): 11.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0214 
       Octanol/air (Koa) model:  0.0356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.436 
       Mackay model           :  0.632 
       Octanol/air (Koa) model:  0.74 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7663 E-12 cm3/molecule-sec
      Half-Life =     0.678 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.534 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4889
      Log Koc:  3.689 

 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 = 0.999 (BCF = 9.977)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  9.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.115E+007  hours   (4.644E+005 days)
    Half-Life from Model Lake : 1.216E+008  hours   (5.066E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       0.000963        16.3         1000       
   Water     12.4            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.169           1.3e+004     0          
     Persistence Time: 2.53e+003 hr

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