ChemSpider 2D Image | DMS-612 | C14H21NO7S2

DMS-612

  • Molecular FormulaC14H21NO7S2
  • Average mass379.449 Da
  • Monoisotopic mass379.075928 Da
  • ChemSpider ID285957

More details:

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

[(4-Formyl-3-methylphenyl)imino]di-2,1-ethandiyl-dimethansulfonat [German] [ACD/IUPAC Name]
[(4-Formyl-3-methylphenyl)imino]di-2,1-ethanediyl dimethanesulfonate [ACD/IUPAC Name]
56967-08-9 [RN]
Benzaldehyde, 4-[bis[2-[(methylsulfonyl)oxy]ethyl]amino]-2-methyl- [ACD/Index Name]
Diméthanesulfonate de [(4-formyl-3-méthylphényl)imino]di-2,1-éthanediyle [French] [ACD/IUPAC Name]
DMS-612
2-[(4-formyl-3-methylphenyl)-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate
2-[(4-formyl-3-methyl-phenyl)-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate
2-[(4-methanoyl-3-methyl-phenyl)-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate
Benzaldehyde, 4-[bis[2-[ (methylsulfonyl)oxy]ethyl]amino]-2-methyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

96B0BRI1JU [DBID]
NCI60_002292 [DBID]
NSC281612 [DBID]
UNII:96B0BRI1JU [DBID]
UNII-96B0BRI1JU [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 642.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.9±3.0 kJ/mol
Flash Point: 342.6±31.5 °C
Index of Refraction: 1.559
Molar Refractivity: 89.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 0.70
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.37
ACD/KOC (pH 5.5): 100.05
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.37
ACD/KOC (pH 7.4): 100.05
Polar Surface Area: 124 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 276.2±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) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-010  (Modified Grain method)
    Subcooled liquid VP: 1.67E-008 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):  1739
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36926 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.335E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -13.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7009
   Biowin2 (Non-Linear Model)     :   0.9591
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0533  (months      )
   Biowin4 (Primary Survey Model) :   3.1404  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1745
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8295
 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):  2.23E-006 Pa (1.67E-008 mm Hg)
  Log Koa (Koawin est  ): 13.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35 
       Octanol/air (Koa) model:  13.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.2535 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.772 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  285.4
      Log Koc:  2.455 

 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: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.197E+011  hours   (3.832E+010 days)
    Half-Life from Model Lake : 1.003E+013  hours   (4.181E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.08e-006       1.54         1000       
   Water     47.6            1.44e+003    1000       
   Soil      52.3            2.88e+003    1000       
   Sediment  0.095           1.3e+004     0          
     Persistence Time: 1.2e+003 hr

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