ChemSpider 2D Image | 1-[(2-Nitrophenyl)sulfonyl]decahydroquinoline | C15H20N2O4S

1-[(2-Nitrophenyl)sulfonyl]decahydroquinoline

  • Molecular FormulaC15H20N2O4S
  • Average mass324.395 Da
  • Monoisotopic mass324.114380 Da
  • ChemSpider ID2203719

More details:

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

1-(2-Nitro-benzenesulfonyl)-decahydro-quinoline
1-[(2-Nitrophenyl)sulfonyl]decahydrochinolin [German] [ACD/IUPAC Name]
1-[(2-Nitrophényl)sulfonyl]décahydroquinoléine [French] [ACD/IUPAC Name]
1-[(2-Nitrophenyl)sulfonyl]decahydroquinoline [ACD/IUPAC Name]
Quinoline, decahydro-1-[(2-nitrophenyl)sulfonyl]- [ACD/Index Name]
1-({2-nitrophenyl}sulfonyl)decahydroquinoline
1-(2-Nitrobenzenesulfonyl)-decahydroquinoline
1-(2-nitrophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
1-[(2-azabicyclo[4.4.0]dec-2-yl)sulfonyl]-2-nitrobenzene
325701-89-1 [RN]

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

BAS 00439805 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 488.2±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 249.1±29.3 °C
    Index of Refraction: 1.583
    Molar Refractivity: 83.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 641.84
    ACD/KOC (pH 5.5): 3557.62
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 641.84
    ACD/KOC (pH 7.4): 3557.62
    Polar Surface Area: 92 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 51.0±3.0 dyne/cm
    Molar Volume: 248.6±3.0 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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.99E-009  (Modified Grain method)
    Subcooled liquid VP: 4.75E-007 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):  3.094
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4397 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.240E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -6.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2881
   Biowin2 (Non-Linear Model)     :   0.0162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3127  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2713  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2447
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5209
 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):  6.33E-005 Pa (4.75E-007 mm Hg)
  Log Koa (Koawin est  ): 9.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0474 
       Octanol/air (Koa) model:  0.00207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.631 
       Mackay model           :  0.791 
       Octanol/air (Koa) model:  0.142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.1202 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.561 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.711 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5451
      Log Koc:  3.736 

 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 = 2.063 (BCF = 115.7)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.332E+004  hours   (3888 days)
    Half-Life from Model Lake : 1.018E+006  hours   (4.243E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.106           5.12         1000       
   Water     14.7            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  1.31            8.1e+003     0          
     Persistence Time: 1.35e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement