ChemSpider 2D Image | Losindole | C19H20ClN

Losindole

  • Molecular FormulaC19H20ClN
  • Average mass297.822 Da
  • Monoisotopic mass297.128418 Da
  • ChemSpider ID2308134
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(±)-(3aa,4a,9aa)-6-chloro-2-methyl-4-phenyl-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole
(3aS,4R,9aR)-6-Chlor-2-methyl-4-phenyl-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindol [German] [ACD/IUPAC Name]
(3aS,4R,9aR)-6-Chloro-2-methyl-4-phenyl-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole [ACD/IUPAC Name]
(3aS,4R,9aR)-6-Chloro-2-méthyl-4-phényl-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole [French] [ACD/IUPAC Name]
1H-Benz[f]isoindole, 6-chloro-2,3,3a,4,9,9a-hexahydro-2-methyl-4-phenyl-, (3aS,4R,9aR)- [ACD/Index Name]
4696
69175-77-5 [RN]
IX8TM6153H
Losindole [INN]
Losindole [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 400.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 195.8±28.7 °C
Index of Refraction: 1.598
Molar Refractivity: 87.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 1.66
ACD/KOC (pH 5.5): 6.71
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 10.21
ACD/KOC (pH 7.4): 41.24
Polar Surface Area: 3 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 257.7±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-006  (Modified Grain method)
    Subcooled liquid VP: 2.52E-005 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):  12.7
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.62314 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.246E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -4.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4719
   Biowin2 (Non-Linear Model)     :   0.0512
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0602  (months      )
   Biowin4 (Primary Survey Model) :   2.9658  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1233
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1750
 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):  0.00336 Pa (2.52E-005 mm Hg)
  Log Koa (Koawin est  ): 8.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000893 
       Octanol/air (Koa) model:  0.000186 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0312 
       Mackay model           :  0.0667 
       Octanol/air (Koa) model:  0.0147 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.0250 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.509580 E-17 cm3/molecule-sec
      Half-Life =     0.153 Days (at 7E11 mol/cm3)
      Half-Life =      3.663 Hrs
   Fraction sorbed to airborne particulates (phi): 0.049 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.938E+005
      Log Koc:  5.468 

 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 = 2.912 (BCF = 816.7)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      641.3  hours   (26.72 days)
    Half-Life from Model Lake :       7140  hours   (297.5 days)

 Removal In Wastewater Treatment:
    Total removal:              65.53  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.91  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0236          0.943        1000       
   Water     10.9            1.44e+003    1000       
   Soil      72.5            2.88e+003    1000       
   Sediment  16.6            1.3e+004     0          
     Persistence Time: 1.91e+003 hr




                    

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