ChemSpider 2D Image | ({[(2,4-Dimethyl-1,3-dithiolan-2-yl)methylene]amino}oxy)(methylamino)methanone | C8H14N2O2S2

({[(2,4-Dimethyl-1,3-dithiolan-2-yl)methylene]amino}oxy)(methylamino)methanone

  • Molecular FormulaC8H14N2O2S2
  • Average mass234.339 Da
  • Monoisotopic mass234.049667 Da
  • ChemSpider ID30916

More details:






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

({[(2,4-Dimethyl-1,3-dithiolan-2-yl)methylen]amino}oxy)(methylamino)methanon [German] [ACD/IUPAC Name]
({[(2,4-Dimethyl-1,3-dithiolan-2-yl)methylene]amino}oxy)(methylamino)methanone [ACD/IUPAC Name]
({[(2,4-Diméthyl-1,3-dithiolan-2-yl)méthylène]amino}oxy)(méthylamino)méthanone [French] [ACD/IUPAC Name]
1,3-Dithiolane-2-carboxaldehyde, 2,4-dimethyl-, O-[(methylamino)carbonyl]oxime [ACD/Index Name]
1,3-Dithiolane-2-carboxaldehyde, 2,4-dimethyl-, O-((methylamino)carbonyl)oxime
1,3-Dithiolane-2-carboxaldehyde, 2,4-dimethyl-, O-(methycarbamoyl)oxime
1,3-Dithiolane-2-carboxaldehyde, 2,4-dimethyl-, O-(methylcarbamoyl)oxime
1,3-Dithiolane-2-carboxaldehyde, 2,4-dimethyl-O-((methylamino)carbonyl)oxime
1,3-Dithiolane-2-carboxaldehyde, 2,4-dimethyl-O-(methylcarbamoyl)oxime
2,4-Dimethyl-1,3-dithiolane-2-carboxaldehyde O-(methylcarbamoyl)oxime
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-27696 [DBID]
Caswell No. 364B [DBID]
ENT 27696 [DBID]
EPA Pesticide Chemical Code 364300 [DBID]
HSDB 6457 [DBID]
MBR 6168 [DBID]
MBR 6268 [DBID]
RCRA waste no. P185 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.600
Molar Refractivity: 60.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.08
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.33
ACD/KOC (pH 5.5): 158.76
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.33
ACD/KOC (pH 7.4): 158.76
Polar Surface Area: 101 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 46.4±7.0 dyne/cm
Molar Volume: 177.8±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000157  (Modified Grain method)
    Subcooled liquid VP: 0.00083 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):  127.4
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  888.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.800E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -9.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4521
   Biowin2 (Non-Linear Model)     :   0.1149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4692  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3562  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0653
   Biowin6 (MITI Non-Linear Model):   0.0224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0167
 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):  0.111 Pa (0.00083 mm Hg)
  Log Koa (Koawin est  ): 11.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E-005 
       Octanol/air (Koa) model:  0.206 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000978 
       Mackay model           :  0.00216 
       Octanol/air (Koa) model:  0.943 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4876 E-12 cm3/molecule-sec
      Half-Life =     0.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.669 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  116.1
      Log Koc:  2.065 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.750E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.549  years  
  Kb Half-Life at pH 7:     125.485  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.423 (BCF = 26.5)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.335E+007  hours   (2.223E+006 days)
    Half-Life from Model Lake :  5.82E+008  hours   (2.425E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       0.000133        9.34         1000       
   Water     14              900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.19            8.1e+003     0          
     Persistence Time: 1.73e+003 hr




                    

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