ChemSpider 2D Image | ({[(Methylamino)-lambda~4~-sulfanylidyne]methyl}amino)methanol | C3H8N2OS

({[(Methylamino)-λ4-sulfanylidyne]methyl}amino)methanol

  • Molecular FormulaC3H8N2OS
  • Average mass120.173 Da
  • Monoisotopic mass120.035736 Da
  • ChemSpider ID25510

More details:

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

({[(Methylamino)-λ4-sulfanylidin]methyl}amino)methanol [German] [ACD/IUPAC Name]
({[(Methylamino)-λ4-sulfanylidyne]methyl}amino)methanol [ACD/IUPAC Name]
({[(Méthylamino)-λ4-sulfanylidyne]méthyl}amino)méthanol [French] [ACD/IUPAC Name]
Sulfur, [[(hydroxymethyl)amino]methylidyne](methylamino)- [ACD/Index Name]
15599-39-0 [RN]
Noxytiolin [INN:BAN:DCF]
Thiourea,N-(hydroxymethyl)-N'-methyl-

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

BRN 2323080 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.527
Molar Refractivity: 31.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#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: 44 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 42.7±7.0 dyne/cm
Molar Volume: 100.7±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) =  -2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00659  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -2.61 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.042E-009 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)         :   1.0029
   Biowin2 (Non-Linear Model)     :   0.9715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1180  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8471  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5993
   Biowin6 (MITI Non-Linear Model):   0.5608
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0130
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.833 Pa (0.00625 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.6E-006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00013 
       Mackay model           :  0.000288 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.0713 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.336 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.173
      Log Koc:  0.501 

 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: -2.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 6.159E+005  hours   (2.566E+004 days)
    Half-Life from Model Lake :  6.72E+006  hours   (2.8E+005 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       0.023           2.67         1000       
   Water     39.5            360          1000       
   Soil      60.4            720          1000       
   Sediment  0.0723          3.24e+003    0          
     Persistence Time: 556 hr

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