ChemSpider 2D Image | Milneb | C12H22N4S4

Milneb

  • Molecular FormulaC12H22N4S4
  • Average mass350.590 Da
  • Monoisotopic mass350.072723 Da
  • ChemSpider ID83240

More details:

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

2H-1,3,5-Thiadiazine-2-thione, 3,3'-(1,2-ethanediyl)bis[tetrahydro-4,6-dimethyl- [ACD/Index Name]
3,3'-(1,2-Ethandiyl)bis(4,6-dimethyl-1,3,5-thiadiazinan-2-thion) [German] [ACD/IUPAC Name]
3,3'-(1,2-Ethanediyl)bis(4,6-dimethyl-1,3,5-thiadiazinane-2-thione) [ACD/IUPAC Name]
3,3'-(1,2-Éthanediyl)bis(4,6-diméthyl-1,3,5-thiadiazinane-2-thione) [French] [ACD/IUPAC Name]
3,3'-(1,2-Ethanediyl)bis[tetrahydro-4,6-dimethyl-2H-1,3,5-thiadiazine-2-thione]
3,3'-Ethan-1,2-diylbis(4,6-dimethyl-1,3,5-thiadiazinan-2-thion)
3,3'-ethane-1,2-diylbis(4,6-dimethyl-1,3,5-thiadiazinane-2-thione)
3773-49-7 [RN]
4,4',6,6'-Tetramethyl-3,3'-ethylenebis(tetrahydro-1H-1,3,5-thiadiazine-2-thione)
4,4',6,6'-Tetramethyl-3,3'-ethylenedi-1,3,5-thiadiazinane-2-thione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ENT 25844 [DBID]
AI3-25844 [DBID]
BRN 1016962 [DBID]
Caswell No. 579C [DBID]
D 682 [DBID]
ENT 25,844 [DBID]
EPA Pesticide Chemical Code 579400 [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: 480.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 244.5±31.5 °C
Index of Refraction: 1.690
Molar Refractivity: 98.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.16
ACD/KOC (pH 5.5): 217.52
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.71
ACD/KOC (pH 7.4): 226.74
Polar Surface Area: 145 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 71.2±5.0 dyne/cm
Molar Volume: 258.4±5.0 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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-011  (Modified Grain method)
    Subcooled liquid VP: 2.16E-009 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):  25.97
       log Kow used: 2.78 (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 :   9.40E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.220E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -2.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0474
   Biowin2 (Non-Linear Model)     :   0.9063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3799  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8158  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2010
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0822
 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):  2.88E-007 Pa (2.16E-009 mm Hg)
  Log Koa (Koawin est  ): 5.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.4 
       Octanol/air (Koa) model:  3.85E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  3.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 900.4736 E-12 cm3/molecule-sec
      Half-Life =     0.012 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.552 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  261.2
      Log Koc:  2.417 

 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 = 1.441 (BCF = 27.58)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  9.4E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.57  hours
    Half-Life from Model Lake :      305.1  hours   (12.71 days)

 Removal In Wastewater Treatment:
    Total removal:               8.59  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.97  percent
    Total to Air:                4.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0234          0.285        1000       
   Water     17.6            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.249           8.1e+003     0          
     Persistence Time: 833 hr

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