ChemSpider 2D Image | 2-(4-Nitrocyclohexyl)octahydro-1,3,2-benzothiazaphosphole 2-oxide | C12H21N2O3PS

2-(4-Nitrocyclohexyl)octahydro-1,3,2-benzothiazaphosphole 2-oxide

  • Molecular FormulaC12H21N2O3PS
  • Average mass304.345 Da
  • Monoisotopic mass304.101044 Da
  • ChemSpider ID265668

More details:

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

1,3,2-Benzothiazaphosphole, octahydro-2-(4-nitrocyclohexyl)-, 2-oxide [ACD/Index Name]
2-(4-Nitrocyclohexyl)octahydro-1,3,2-benzothiazaphosphol-2-oxid [German] [ACD/IUPAC Name]
2-(4-Nitrocyclohexyl)octahydro-1,3,2-benzothiazaphosphole 2-oxide [ACD/IUPAC Name]
2-Oxyde de 2-(4-nitrocyclohexyl)octahydro-1,3,2-benzothiazaphosphole [French] [ACD/IUPAC Name]

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

NSC175826 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 462.7±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 233.7±29.6 °C
Index of Refraction: 1.566
Molar Refractivity: 75.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 110 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 232.6±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.31E-007  (Modified Grain method)
    Subcooled liquid VP: 3.07E-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):  60.61
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3731.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.99E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.491E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -9.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6027
   Biowin2 (Non-Linear Model)     :   0.2120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5266  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4086  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0143
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0338
 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):  0.000409 Pa (3.07E-006 mm Hg)
  Log Koa (Koawin est  ): 11.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00733 
       Octanol/air (Koa) model:  0.163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.209 
       Mackay model           :  0.37 
       Octanol/air (Koa) model:  0.929 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.3418 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.346 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.289 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5690
      Log Koc:  3.755 

 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 = 1.005 (BCF = 10.12)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.705E+008  hours   (7.105E+006 days)
    Half-Life from Model Lake :  1.86E+009  hours   (7.751E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       6.86e-005       2.69         1000       
   Water     19.6            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.0995          8.1e+003     0          
     Persistence Time: 1.52e+003 hr


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