ChemSpider 2D Image | (3R)-3-(4-Chlorophenyl)-3-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isochromen-1-one | C19H20ClNO2

(3R)-3-(4-Chlorophenyl)-3-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isochromen-1-one

  • Molecular FormulaC19H20ClNO2
  • Average mass329.821 Da
  • Monoisotopic mass329.118256 Da
  • ChemSpider ID9112662

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-3-(4-Chlorophenyl)-3-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isochromen-1-one [ACD/IUPAC Name]
(3R)-3-(4-Chlorophényl)-3-[2-(diméthylamino)éthyl]-3,4-dihydro-1H-isochromén-1-one [French] [ACD/IUPAC Name]
(3R)-3-(4-Chlorphenyl)-3-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isochromen-1-on [German] [ACD/IUPAC Name]
1H-2-Benzopyran-1-one, 3-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-3,4-dihydro-, (3R)- [ACD/Index Name]
(3R)-3-(4-CHLOROPHENYL)-3-[2-(DIMETHYLAMINO)ETHYL]-3,4-DIHYDRO-1H-2-BENZOPYRAN-1-ONE-1H-2-BENZOPYRAN-1-ONE
(3R)-3-(4-CHLOROPHENYL)-3-[2-(DIMETHYLAMINO)ETHYL]-4H-2-BENZOPYRAN-1-ONE
(R)-3-(4-chlorophenyl)-3-(2-(dimethylamino)ethyl)isochroman-1-one
1H-2-Benzopyran-1-one,3-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-3,4-dihydro-,(3R)-
635303-41-2 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 462.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 233.7±28.7 °C
Index of Refraction: 1.578
Molar Refractivity: 91.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 1.45
ACD/KOC (pH 5.5): 6.28
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 20.01
ACD/KOC (pH 7.4): 86.85
Polar Surface Area: 30 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 276.2±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-008  (Modified Grain method)
    Subcooled liquid VP: 5.62E-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):  65.6
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9724 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.83E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.184E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -7.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2478
   Biowin2 (Non-Linear Model)     :   0.0483
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8621  (months      )
   Biowin4 (Primary Survey Model) :   2.9255  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1733
   Biowin6 (MITI Non-Linear Model):   0.0300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7958
 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):  7.49E-005 Pa (5.62E-007 mm Hg)
  Log Koa (Koawin est  ): 11.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.04 
       Octanol/air (Koa) model:  0.029 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.591 
       Mackay model           :  0.762 
       Octanol/air (Koa) model:  0.699 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.8377 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.461 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.677 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.175E+004
      Log Koc:  4.791 

 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 = 2.099 (BCF = 125.6)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  8.83E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.204E+006  hours   (5.018E+004 days)
    Half-Life from Model Lake : 1.314E+007  hours   (5.474E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.0103          2.92         1000       
   Water     9.63            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  1.15            1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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