ChemSpider 2D Image | 1-[(3-Nitrophenyl)sulfonyl]-1,2,3,4-tetrahydroquinoline | C15H14N2O4S

1-[(3-Nitrophenyl)sulfonyl]-1,2,3,4-tetrahydroquinoline

  • Molecular FormulaC15H14N2O4S
  • Average mass318.348 Da
  • Monoisotopic mass318.067413 Da
  • ChemSpider ID2225067

More details:

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

1-[(3-Nitrophenyl)sulfonyl]-1,2,3,4-tetrahydrochinolin [German] [ACD/IUPAC Name]
1-[(3-Nitrophényl)sulfonyl]-1,2,3,4-tétrahydroquinoléine [French] [ACD/IUPAC Name]
1-[(3-Nitrophenyl)sulfonyl]-1,2,3,4-tetrahydroquinoline [ACD/IUPAC Name]
Quinoline, 1,2,3,4-tetrahydro-1-[(3-nitrophenyl)sulfonyl]- [ACD/Index Name]
1-(3-Nitro-benzenesulfonyl)-1,2,3,4-tetrahydro-quinoline
1-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline
3-nitro-1-(1,2,3,4-tetrahydroquinolylsulfonyl)benzene
91619-35-1 [RN]
MFCD05659954

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

ZINC04700448 [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: 498.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 255.5±31.5 °C
    Index of Refraction: 1.645
    Molar Refractivity: 82.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.93
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 188.53
    ACD/KOC (pH 5.5): 1480.20
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 188.53
    ACD/KOC (pH 7.4): 1480.20
    Polar Surface Area: 92 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 226.4±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-009  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  1.742
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.62507 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.897E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -6.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3456
   Biowin2 (Non-Linear Model)     :   0.0310
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2512  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2115  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3730
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5032
 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):  3.05E-005 Pa (2.29E-007 mm Hg)
  Log Koa (Koawin est  ): 10.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0983 
       Octanol/air (Koa) model:  0.00409 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.78 
       Mackay model           :  0.887 
       Octanol/air (Koa) model:  0.247 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.4252 E-12 cm3/molecule-sec
      Half-Life =     0.376 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.834 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5923
      Log Koc:  3.773 

 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 = 2.321 (BCF = 209.3)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.563E+004  hours   (3568 days)
    Half-Life from Model Lake : 9.343E+005  hours   (3.893E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.163           9.03         1000       
   Water     13.9            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  2.72            8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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