ChemSpider 2D Image | MFCD01681710 | C7H13NS

MFCD01681710

  • Molecular FormulaC7H13NS
  • Average mass143.250 Da
  • Monoisotopic mass143.076874 Da
  • ChemSpider ID178984

More details:

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

2-Propyl-5,6-dihydro-4H-1,3-thiazin [German] [ACD/IUPAC Name]
2-Propyl-5,6-dihydro-4H-1,3-thiazine [ACD/IUPAC Name]
2-Propyl-5,6-dihydro-4H-1,3-thiazine [French] [ACD/IUPAC Name]
4H-1,3-Thiazine, 5,6-dihydro-2-propyl- [ACD/Index Name]
MFCD01681710
28221-32-1 [RN]
4H-1,3-THIAZINE,5,6-DIHYDRO-2-PROPYL-
5,6-Dihydro-2-propyl-4H-1,3-thiazine

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

BRN 4733110 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 202.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.1±3.0 kJ/mol
Flash Point: 76.5±18.7 °C
Index of Refraction: 1.550
Molar Refractivity: 42.9±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.94
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.17
ACD/KOC (pH 5.5): 22.56
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.46
ACD/KOC (pH 7.4): 143.61
Polar Surface Area: 38 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 36.6±7.0 dyne/cm
Molar Volume: 134.8±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.194  (Modified Grain method)
    Subcooled liquid VP: 0.209 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):  25.42
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96.907 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.09E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.438E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -2.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6793
   Biowin2 (Non-Linear Model)     :   0.7260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8826  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6411  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4444
   Biowin6 (MITI Non-Linear Model):   0.4946
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4485
 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):  27.9 Pa (0.209 mm Hg)
  Log Koa (Koawin est  ): 6.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E-007 
       Octanol/air (Koa) model:  1.07E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.89E-006 
       Mackay model           :  8.61E-006 
       Octanol/air (Koa) model:  8.53E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9518 E-12 cm3/molecule-sec
      Half-Life =     0.671 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.046 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.25E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  955
      Log Koc:  2.980 

 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 = 2.459 (BCF = 288)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  7.09E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       11.1  hours
    Half-Life from Model Lake :      221.5  hours   (9.229 days)

 Removal In Wastewater Treatment:
    Total removal:              36.70  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    34.03  percent
    Total to Air:                2.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.56            16.1         1000       
   Water     20.7            360          1000       
   Soil      74.5            720          1000       
   Sediment  3.27            3.24e+003    0          
     Persistence Time: 463 hr

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