ChemSpider 2D Image | N-Hydroxymethanesulfonamide | CH5NO3S

N-Hydroxymethanesulfonamide

  • Molecular FormulaCH5NO3S
  • Average mass111.120 Da
  • Monoisotopic mass110.999016 Da
  • ChemSpider ID70153

More details:






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

Methanesulfonamide, N-hydroxy- [ACD/Index Name]
N-Hydroxymethanesulfonamide [ACD/IUPAC Name]
N-Hydroxyméthanesulfonamide [French] [ACD/IUPAC Name]
N-Hydroxymethansulfonamid [German] [ACD/IUPAC Name]
50695-55-1 [RN]
Hydroxysulfonamide 46
MFCD16300682
N-Hydroxy-methanesulfonamide
NS-01009

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 256.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 57.4±6.0 kJ/mol
Flash Point: 109.1±22.6 °C
Index of Refraction: 1.483
Molar Refractivity: 20.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.08
ACD/LogD (pH 5.5): -1.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.80
ACD/LogD (pH 7.4): -1.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 8.2±0.5 10-24cm3
Surface Tension: 58.0±3.0 dyne/cm
Molar Volume: 72.4±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) =  -1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00168  (Modified Grain method)
    Subcooled liquid VP: 0.003 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: -1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.456E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.20  (KowWin est)
  Log Kaw used:  -6.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6946
   Biowin2 (Non-Linear Model)     :   0.8070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9536  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6874  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3820
   Biowin6 (MITI Non-Linear Model):   0.3401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  0.4 Pa (0.003 mm Hg)
  Log Koa (Koawin est  ): 5.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E-006 
       Octanol/air (Koa) model:  8.95E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000271 
       Mackay model           :  0.0006 
       Octanol/air (Koa) model:  7.16E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0608 E-12 cm3/molecule-sec
      Half-Life =    10.083 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000435 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.16
      Log Koc:  1.085 

 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: -1.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.459E+005  hours   (6079 days)
    Half-Life from Model Lake : 1.592E+006  hours   (6.632E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0989          242          1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 575 hr




                    

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