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Search term: CLMPXVSJALKBTQ-UHFFFAOYSA-N (Found by synonym)
ChemSpider 2D Image | MFCD00457392 | C9H13NO2S

MFCD00457392

  • Molecular FormulaC9H13NO2S
  • Average mass199.270 Da
  • Monoisotopic mass199.066696 Da
  • ChemSpider ID598149

More details:

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

Methanesulfonamide, N-(2,6-dimethylphenyl)- [ACD/Index Name]
MFCD00457392
N-(2,6-Dimethylphenyl)methanesulfonamide [ACD/IUPAC Name]
N-(2,6-Diméthylphényl)méthanesulfonamide [French] [ACD/IUPAC Name]
N-(2,6-Dimethylphenyl)methansulfonamid [German] [ACD/IUPAC Name]
(2,6-dimethylphenyl)(methylsulfonyl)amine
66236-09-7 [RN]
AC1LEHY8
AGN-PC-0JUXPA
CLMPXVSJALKBTQ-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/40194426 [DBID]
TimTec1_001734 [DBID]
ZINC00053873 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 300.4±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.1±3.0 kJ/mol
    Flash Point: 135.5±30.7 °C
    Index of Refraction: 1.567
    Molar Refractivity: 53.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.87
    ACD/LogD (pH 5.5): 1.50
    ACD/BCF (pH 5.5): 8.11
    ACD/KOC (pH 5.5): 155.74
    ACD/LogD (pH 7.4): 1.49
    ACD/BCF (pH 7.4): 7.99
    ACD/KOC (pH 7.4): 153.33
    Polar Surface Area: 55 Å2
    Polarizability: 21.0±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 162.5±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000103  (Modified Grain method)
    Subcooled liquid VP: 0.000546 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):  495.7
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1867.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.448E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -4.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7620
   Biowin2 (Non-Linear Model)     :   0.7914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6091  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4232  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2273
   Biowin6 (MITI Non-Linear Model):   0.0968
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2733
 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):  0.0728 Pa (0.000546 mm Hg)
  Log Koa (Koawin est  ): 6.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.12E-005 
       Octanol/air (Koa) model:  8.05E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00149 
       Mackay model           :  0.00329 
       Octanol/air (Koa) model:  6.44E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.4360 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00239 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  121.2
      Log Koc:  2.083 

 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 = 1.058 (BCF = 11.42)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      583.5  hours   (24.31 days)
    Half-Life from Model Lake :       6484  hours   (270.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.50  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.213           3.92         1000       
   Water     26.2            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  0.148           8.1e+003     0          
     Persistence Time: 873 hr

    Click to predict properties on the Chemicalize site


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