ChemSpider 2D Image | 1-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinoline | C22H21ClN2O4S

1-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinoline

  • Molecular FormulaC22H21ClN2O4S
  • Average mass444.931 Da
  • Monoisotopic mass444.091064 Da
  • ChemSpider ID2148525

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

(3-Chlor-6-nitro-1-benzothiophen-2-yl)(6-methoxy-2,2,4-trimethyl-3,4-dihydro-1(2H)-chinolinyl)methanon [German] [ACD/IUPAC Name]
(3-Chloro-6-nitro-1-benzothiophén-2-yl)(6-méthoxy-2,2,4-triméthyl-3,4-dihydro-1(2H)-quinoléinyl)méthanone [French] [ACD/IUPAC Name]
(3-Chloro-6-nitro-1-benzothiophen-2-yl)(6-methoxy-2,2,4-trimethyl-3,4-dihydro-1(2H)-quinolinyl)methanone [ACD/IUPAC Name]
(3-chloro-6-nitro-1-benzothiophen-2-yl)(6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1(2H)-yl)methanone
1-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)-6-methoxy-2,2,4-trimethyl-1,2,3,4-tetrahydroquinoline
1-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinoline
Methanone, (3-chloro-6-nitrobenzo[b]thien-2-yl)(3,4-dihydro-6-methoxy-2,2,4-trimethyl-1(2H)-quinolinyl)- [ACD/Index Name]
(3-chloro-6-nitro-1-benzothiophen-2-yl)-(6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)methanone
(3-Chloro-6-nitro-benzo[b]thiophen-2-yl)-(6-methoxy-2,2,4-trimethyl-3,4-dihydro-2H-quinolin-1-yl)-methanone
1-[(3-chloro-6-nitro-1-benzothien-2-yl)carbonyl]-6-methoxy-2,2,4-trimethyl-1,2,3,4-tetrahydroquinoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0036668.P001 [DBID]
CBMicro_036509 [DBID]
CDS1_004765 [DBID]
ChemDiv1_010059 [DBID]
DivK1c_005805 [DBID]
UNM000000635601 [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: 605.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.0±3.0 kJ/mol
    Flash Point: 320.0±31.5 °C
    Index of Refraction: 1.638
    Molar Refractivity: 120.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.45
    ACD/LogD (pH 5.5): 5.88
    ACD/BCF (pH 5.5): 17391.23
    ACD/KOC (pH 5.5): 37739.41
    ACD/LogD (pH 7.4): 5.88
    ACD/BCF (pH 7.4): 17394.03
    ACD/KOC (pH 7.4): 37745.50
    Polar Surface Area: 104 Å2
    Polarizability: 47.6±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 334.1±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) =  6.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-012  (Modified Grain method)
    Subcooled liquid VP: 3.35E-010 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):  0.002827
       log Kow used: 6.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017905 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.671E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.28  (KowWin est)
  Log Kaw used:  -10.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2611
   Biowin2 (Non-Linear Model)     :   0.0173
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4404  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9927  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3426
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5966
 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):  4.47E-008 Pa (3.35E-010 mm Hg)
  Log Koa (Koawin est  ): 17.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  67.2 
       Octanol/air (Koa) model:  3.3E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6996 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.925 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.797E+004
      Log Koc:  4.763 

 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 = 4.136 (BCF = 1.369e+004)
       log Kow used: 6.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.559E+009  hours   (1.483E+008 days)
    Half-Life from Model Lake : 3.883E+010  hours   (1.618E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.04  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.27  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       0.00142         7.85         1000       
   Water     0.949           4.32e+003    1000       
   Soil      56.7            8.64e+003    1000       
   Sediment  42.3            3.89e+004    0          
     Persistence Time: 1.35e+004 hr

    Click to predict properties on the Chemicalize site


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