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Search term: MF = 'C_{11}H_{14}Cl_{2}N_{2}O_{3}S'
ChemSpider 2D Image | N~2~-[(2,5-Dichlorophenyl)sulfonyl]-N,N,N~2~-trimethylglycinamide | C11H14Cl2N2O3S

N2-[(2,5-Dichlorophenyl)sulfonyl]-N,N,N2-trimethylglycinamide

  • Molecular FormulaC11H14Cl2N2O3S
  • Average mass325.211 Da
  • Monoisotopic mass324.010223 Da
  • ChemSpider ID6705542

More details:

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

Acetamide, 2-[[(2,5-dichlorophenyl)sulfonyl]methylamino]-N,N-dimethyl- [ACD/Index Name]
N2-[(2,5-Dichlorophenyl)sulfonyl]-N,N,N2-trimethylglycinamide [ACD/IUPAC Name]
N2-[(2,5-Dichlorophényl)sulfonyl]-N,N,N2-triméthylglycinamide [French] [ACD/IUPAC Name]
N2-[(2,5-Dichlorphenyl)sulfonyl]-N,N,N2-trimethylglycinamid [German] [ACD/IUPAC Name]

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

ZINC07309340 [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: 461.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 233.1±31.5 °C
Index of Refraction: 1.569
Molar Refractivity: 76.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.64
ACD/KOC (pH 5.5): 334.86
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.64
ACD/KOC (pH 7.4): 334.87
Polar Surface Area: 66 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 232.8±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-008  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  1176
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1390.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.274E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -9.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4380
   Biowin2 (Non-Linear Model)     :   0.0498
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0131  (months      )
   Biowin4 (Primary Survey Model) :   3.2533  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0411
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0354
 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):  0.000192 Pa (1.44E-006 mm Hg)
  Log Koa (Koawin est  ): 10.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0156 
       Octanol/air (Koa) model:  0.00385 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.361 
       Mackay model           :  0.556 
       Octanol/air (Koa) model:  0.236 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.9803 E-12 cm3/molecule-sec
      Half-Life =     0.446 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.352 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.458 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1044
      Log Koc:  3.019 

 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 = 0.085 (BCF = 1.215)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.478E+007  hours   (2.699E+006 days)
    Half-Life from Model Lake : 7.066E+008  hours   (2.944E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000301        10.7         1000       
   Water     43              1.44e+003    1000       
   Soil      56.9            2.88e+003    1000       
   Sediment  0.0924          1.3e+004     0          
     Persistence Time: 1.29e+003 hr

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