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Search term: MF = 'C_{8}H_{11}NO_{2}S'
ChemSpider 2D Image | 1-[2-(Methylsulfonyl)phenyl]methanamine | C8H11NO2S

1-[2-(Methylsulfonyl)phenyl]methanamine

  • Molecular FormulaC8H11NO2S
  • Average mass185.243 Da
  • Monoisotopic mass185.051056 Da
  • ChemSpider ID11365610

More details:

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

1-[2-(Methylsulfonyl)phenyl]methanamin [German] [ACD/IUPAC Name]
1-[2-(Methylsulfonyl)phenyl]methanamine [ACD/IUPAC Name]
1-[2-(Méthylsulfonyl)phényl]méthanamine [French] [ACD/IUPAC Name]
Benzenemethanamine, 2-(methylsulfonyl)- [ACD/Index Name]
(2-(methylsulfonyl)phenyl)methanamine
(2-methanesulfonylphenyl)methanamine
(2-methylsulfonylphenyl)methanamine
[410545-65-2] [RN]
1-(2-METHANESULFONYLPHENYL)METHANAMINE
1-[2-(Methanesulfonyl)phenyl]methanamine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 384.9±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.4±3.0 kJ/mol
    Flash Point: 186.6±25.7 °C
    Index of Refraction: 1.554
    Molar Refractivity: 48.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.63
    ACD/LogD (pH 5.5): -2.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.72
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.88
    Polar Surface Area: 69 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 151.2±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) =  -0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000119  (Modified Grain method)
    Subcooled liquid VP: 0.000637 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):  1e+006
       log Kow used: -0.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2803e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.900E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.36  (KowWin est)
  Log Kaw used:  -8.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8132
   Biowin2 (Non-Linear Model)     :   0.8158
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8142  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1719
   Biowin6 (MITI Non-Linear Model):   0.0612
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5447
 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):  0.0849 Pa (0.000637 mm Hg)
  Log Koa (Koawin est  ): 7.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.53E-005 
       Octanol/air (Koa) model:  1.85E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00127 
       Mackay model           :  0.00282 
       Octanol/air (Koa) model:  0.00147 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.7829 E-12 cm3/molecule-sec
      Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.038 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00205 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  287
      Log Koc:  2.458 

 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: -0.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.612E+006  hours   (2.338E+005 days)
    Half-Life from Model Lake : 6.122E+007  hours   (2.551E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00333         8.08         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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