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Search term: MF = 'C_{9}H_{13}FN_{2}O_{2}S'
ChemSpider 2D Image | N'-(3-Fluoro-2-methylphenyl)-N,N-dimethylsulfuric diamide | C9H13FN2O2S

N'-(3-Fluoro-2-methylphenyl)-N,N-dimethylsulfuric diamide

  • Molecular FormulaC9H13FN2O2S
  • Average mass232.275 Da
  • Monoisotopic mass232.068176 Da
  • ChemSpider ID1050663

More details:

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

Diamide N'-(3-fluoro-2-méthylphényl)-N,N-diméthylsulfurique [French] [ACD/IUPAC Name]
N'-(3-Fluor-2-methylphenyl)-N,N-dimethylschwefeldiamid [German] [ACD/IUPAC Name]
N'-(3-Fluoro-2-methylphenyl)-N,N-dimethylsulfuric diamide [ACD/IUPAC Name]
Sulfamide, N'-(3-fluoro-2-methylphenyl)-N,N-dimethyl- [ACD/Index Name]
[(3-FLUORO-2-METHYLPHENYL)SULFAMOYL]DIMETHYLAMINE
[(dimethylamino)sulfonyl](3-fluoro-2-methylphenyl)amine
1-(dimethylsulfamoylamino)-3-fluoro-2-methylbenzene
695206-07-6 [RN]
MFCD05259367
N'-(3-fluoro-2-methylphenyl)-N,N-dimethylsulfamide

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

A3531/0149573 [DBID]
ZINC01060735 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 307.1±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.8±3.0 kJ/mol
    Flash Point: 139.5±30.7 °C
    Index of Refraction: 1.569
    Molar Refractivity: 57.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.53
    ACD/LogD (pH 5.5): 1.59
    ACD/BCF (pH 5.5): 9.38
    ACD/KOC (pH 5.5): 171.87
    ACD/LogD (pH 7.4): 1.19
    ACD/BCF (pH 7.4): 3.75
    ACD/KOC (pH 7.4): 68.66
    Polar Surface Area: 58 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 174.2±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000327 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):  711
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2260.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.951E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -5.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1184
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2041  (months      )
   Biowin4 (Primary Survey Model) :   3.4576  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1054
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0189
 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):  0.0436 Pa (0.000327 mm Hg)
  Log Koa (Koawin est  ): 7.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88E-005 
       Octanol/air (Koa) model:  4.38E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00248 
       Mackay model           :  0.00547 
       Octanol/air (Koa) model:  0.00035 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.1684 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.883 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00398 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  217.1
      Log Koc:  2.337 

 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 = 0.760 (BCF = 5.753)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8188  hours   (341.2 days)
    Half-Life from Model Lake : 8.945E+004  hours   (3727 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.152           3.77         1000       
   Water     31.8            1.44e+003    1000       
   Soil      68              2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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