ChemSpider 2D Image | Peraktivin | C7H7Cl2NO2S

Peraktivin

  • Molecular FormulaC7H7Cl2NO2S
  • Average mass240.107 Da
  • Monoisotopic mass238.957458 Da
  • ChemSpider ID61371

More details:

Featured data source
The Merck Index Online

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

207-462-4 [EINECS]
473-34-7 [RN]
Benzenesulfonamide, N,N-dichloro-4-methyl- [ACD/Index Name]
Benzyl p-sulfondichloramide
Dichloramine T
Dichloramine-T
MFCD00058929 [MDL number]
N,N-Dichlor-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
N,N-Dichloro-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N,N-Dichloro-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
More...

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

36XJA7756O [DBID]
AI3-15331 [DBID]
NSC 1130 [DBID]
NSC1130 [DBID]
UNII:36XJA7756O [DBID]
UNII-36XJA7756O [DBID]
ZINC00001279 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 330.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 153.4±25.9 °C
Index of Refraction: 1.582
Molar Refractivity: 53.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.46
ACD/KOC (pH 5.5): 868.13
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.46
ACD/KOC (pH 7.4): 868.13
Polar Surface Area: 46 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 161.0±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000142  (Modified Grain method)
    MP  (exp database):  83 deg C
    Subcooled liquid VP: 0.000508 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):  1.003e+004
       log Kow used: 0.50 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  82.1 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4456.2 mg/L
    Wat Sol (Exper. database match) =  82.10
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.473E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -2.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6879
   Biowin2 (Non-Linear Model)     :   0.5440
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5937  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4328  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0722
   Biowin6 (MITI Non-Linear Model):   0.0261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0826
 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):  0.0677 Pa (0.000508 mm Hg)
  Log Koa (Koawin est  ): 2.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.43E-005 
       Octanol/air (Koa) model:  1.1E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0016 
       Mackay model           :  0.00353 
       Octanol/air (Koa) model:  8.83E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2243 E-12 cm3/molecule-sec
      Half-Life =     8.737 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   104.839 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00256 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  764.1
      Log Koc:  2.883 

 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: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.000172 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.856  hours
    Half-Life from Model Lake :      204.7  hours   (8.53 days)

 Removal In Wastewater Treatment:
    Total removal:               9.52  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.65  percent
    Total to Air:                7.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       17.2            210          1000       
   Water     49.9            900          1000       
   Soil      32.8            1.8e+003     1000       
   Sediment  0.0988          8.1e+003     0          
     Persistence Time: 303 hr

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