ChemSpider 2D Image | 5,5-Dipropyl-1,3-oxazinane-2,4-dithione | C10H17NOS2

5,5-Dipropyl-1,3-oxazinane-2,4-dithione

  • Molecular FormulaC10H17NOS2
  • Average mass231.378 Da
  • Monoisotopic mass231.075150 Da
  • ChemSpider ID2324444

More details:

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

2H-1,3-Oxazine-2,4(3H)-dithione, dihydro-5,5-dipropyl- [ACD/Index Name]
5,5-Dipropyl-1,3-oxazinan-2,4-dithion [German] [ACD/IUPAC Name]
5,5-Dipropyl-1,3-oxazinane-2,4-dithione [ACD/IUPAC Name]
5,5-Dipropyl-1,3-oxazinane-2,4-dithione [French] [ACD/IUPAC Name]
101834-48-4 [RN]
2H-1,3-OXAZINE-2,4(3H)-DITHIONE,DIHYDRO-5,5-DIPROPYL-
4-27-00-03271 [Beilstein]
Dihydro-5,5-dipropyl-2H-1,3-oxazine-2,4(3H)-dithione
Diidro-5,5-dipropil-2H-1,3-ossazin-2,4(3H)-ditione [Italian]

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

BRN 0158875 [DBID]
L 2037 [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: 285.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 126.6±22.6 °C
Index of Refraction: 1.573
Molar Refractivity: 65.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 93.64
ACD/KOC (pH 5.5): 896.49
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 81.46
ACD/KOC (pH 7.4): 779.88
Polar Surface Area: 85 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 200.2±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-007  (Modified Grain method)
    Subcooled liquid VP: 5.05E-006 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):  72.82
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39912 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.087E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -3.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7432
   Biowin2 (Non-Linear Model)     :   0.8456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3748  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7595  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3928
   Biowin6 (MITI Non-Linear Model):   0.3878
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2412
 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):  0.000673 Pa (5.05E-006 mm Hg)
  Log Koa (Koawin est  ): 6.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00446 
       Octanol/air (Koa) model:  1.35E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.139 
       Mackay model           :  0.263 
       Octanol/air (Koa) model:  0.000108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.4661 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.701 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.201 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.657 (BCF = 45.35)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      175.8  hours   (7.326 days)
    Half-Life from Model Lake :       2046  hours   (85.24 days)

 Removal In Wastewater Treatment:
    Total removal:               6.50  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.10  percent
    Total to Air:                0.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.155           3.4          1000       
   Water     18.8            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.491           8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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