ChemSpider 2D Image | DMST | C9H14N2O2S

DMST

  • Molecular FormulaC9H14N2O2S
  • Average mass214.285 Da
  • Monoisotopic mass214.077591 Da
  • ChemSpider ID645289

More details:






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

200-835-2 [EINECS]
266-491-0 [EINECS]
66840-71-9 [RN]
Diamide N,N-diméthyl-N'-(4-méthylphényl)sulfurique [French] [ACD/IUPAC Name]
DMST
DMST solution
MFCD00144200
N,N-Dimethyl-N'-(4-methylphenyl)schwefeldiamid [German] [ACD/IUPAC Name]
N,N-Dimethyl-N'-(4-methylphenyl)schwefelsäurediamid
N,N-Dimethyl-N'-(4-methylphenyl)sulfuric diamide [ACD/IUPAC Name]
More...

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

IOS7W692N5 [DBID]
34336_RIEDEL [DBID]
AP-124/10330009 [DBID]
BAS 02258301 [DBID]
Maybridge3_004003 [DBID]
MLS000067488 [DBID]
SMR000125003 [DBID]
UNII:IOS7W692N5 [DBID]
ZINC00171167 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Danger Biosynth W-111276
      GHS02; GHS07 Biosynth W-111276
      H225; H302; H312; H319; H332 Biosynth W-111276
      P210; P280; P305+P351+P338 Biosynth W-111276
    • Chemical Class:

      A member of the class of sulfamides that is <element>N</element>,<element>N</element>-dimethylsulfuric diamide substituted by a 4-methylphenyl group at the amino nitrogen atom. It is a metabolite of the agrochemical tolylfluanid. ChEBI CHEBI:83470
      A member of the class of sulfamides that is N,N-dimethylsulfuric diamide substituted by a 4-methylphenyl group at the amino nitrogen atom. It is a metabolite of ; the agrochemical tolylfluanid. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83470

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

Density: 1.3±0.1 g/cm3
Boiling Point: 319.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 147.1±25.9 °C
Index of Refraction: 1.585
Molar Refractivity: 57.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 6.24
ACD/KOC (pH 5.5): 128.90
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.12
ACD/KOC (pH 7.4): 85.11
Polar Surface Area: 58 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 170.0±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00028 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):  1315
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2401.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.769E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -5.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7002
   Biowin2 (Non-Linear Model)     :   0.6325
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6508  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4700  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1498
   Biowin6 (MITI Non-Linear Model):   0.0555
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0766
 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):  0.0373 Pa (0.00028 mm Hg)
  Log Koa (Koawin est  ): 7.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04E-005 
       Octanol/air (Koa) model:  3.21E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00289 
       Mackay model           :  0.00639 
       Octanol/air (Koa) model:  0.000256 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.9582 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.335 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00464 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  128.6
      Log Koc:  2.109 

 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 = 0.606 (BCF = 4.033)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  9.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9138  hours   (380.8 days)
    Half-Life from Model Lake : 9.981E+004  hours   (4159 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.238           4.67         1000       
   Water     35.4            900          1000       
   Soil      64.3            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 799 hr




                    

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