ChemSpider 2D Image | N-Sulfinylmethanamine | CH3NOS

N-Sulfinylmethanamine

  • Molecular FormulaCH3NOS
  • Average mass77.106 Da
  • Monoisotopic mass76.993530 Da
  • ChemSpider ID10445993

More details:






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

(Sulfinylamino)methan [German] [ACD/IUPAC Name]
(Sulfinylamino)methane [ACD/IUPAC Name]
(Sulfinylamino)méthane [French] [ACD/IUPAC Name]
Methanamine, N-sulfinyl- [ACD/Index Name]
N-Sulfinylmethanamine
4291-05-8 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 62.8±13.0 °C at 760 mmHg
Vapour Pressure: 187.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.2±3.0 kJ/mol
Flash Point: -8.2±19.8 °C
Index of Refraction: 1.503
Molar Refractivity: 18.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 29 Å2
Polarizability: 7.4±0.5 10-24cm3
Surface Tension: 41.4±7.0 dyne/cm
Molar Volume: 63.2±7.0 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) =  0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  137.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -44.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.16  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.105e+004
       log Kow used: 0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65314 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.022E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7108
   Biowin2 (Non-Linear Model)     :   0.8715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0288  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7365  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4832
   Biowin6 (MITI Non-Linear Model):   0.5791
 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):  879 Pa (6.59 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.41E-009 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.23E-007 
       Mackay model           :  2.73E-007 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1360 E-12 cm3/molecule-sec
      Half-Life =    78.647 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.98E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.513
      Log Koc:  0.741 

 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: 0.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-005 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      51.18  hours   (2.133 days)
    Half-Life from Model Lake :        632  hours   (26.33 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.79            1.89e+003    1000       
   Water     43.8            360          1000       
   Soil      46.3            720          1000       
   Sediment  0.0817          3.24e+003    0          
     Persistence Time: 365 hr




                    

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