ChemSpider 2D Image | NS-1231 | C18H15ClN2O2

NS-1231

  • Molecular FormulaC18H15ClN2O2
  • Average mass326.777 Da
  • Monoisotopic mass326.082214 Da
  • ChemSpider ID7994516

More details:






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

2H-Benz[g]indol-2-one, 5-(4-chlorophenyl)-6,7,8,9-tetrahydro-3-(hydroxyamino)- [ACD/Index Name]
309711-72-6 [RN]
5-(4-Chlorophenyl)-3-(hydroxyamino)-6,7,8,9-tetrahydro-2H-benzo[g]indol-2-one [ACD/IUPAC Name]
5-(4-Chlorophényl)-3-(hydroxyamino)-6,7,8,9-tétrahydro-2H-benzo[g]indol-2-one [French] [ACD/IUPAC Name]
5-(4-Chlorphenyl)-3-(hydroxyamino)-6,7,8,9-tetrahydro-2H-benzo[g]indol-2-on [German] [ACD/IUPAC Name]
NS-1231
OYZ77402X2
UNII:OYZ77402X2
UNII-OYZ77402X2

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

Density: 1.5±0.1 g/cm3
Boiling Point: 544.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 282.9±32.9 °C
Index of Refraction: 1.722
Molar Refractivity: 87.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 224.97
ACD/KOC (pH 5.5): 1679.30
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 207.92
ACD/KOC (pH 7.4): 1552.00
Polar Surface Area: 62 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 57.4±7.0 dyne/cm
Molar Volume: 221.6±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.98E-013  (Modified Grain method)
    Subcooled liquid VP: 9.01E-011 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):  0.1806
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6024 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.88E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.900E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -10.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4096
   Biowin2 (Non-Linear Model)     :   0.0254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2704  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2109  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1359
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5015
 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):  1.2E-008 Pa (9.01E-011 mm Hg)
  Log Koa (Koawin est  ): 15.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  250 
       Octanol/air (Koa) model:  2E+003 
   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 = 331.2983 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.245 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   410.845001 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.017 Min
   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    :  2.799E+006
      Log Koc:  6.447 

 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 = 3.515 (BCF = 3272)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.192E+009  hours   (4.966E+007 days)
    Half-Life from Model Lake :   1.3E+010  hours   (5.418E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       0.00156         0.0616       1000       
   Water     7.47            900          1000       
   Soil      47.4            1.8e+003     1000       
   Sediment  45.1            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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