ChemSpider 2D Image | 1-(4-FLUOROPHENYL)-1-(3-DIMETHYLAMINOPROPYL)-5-CHLOROPHTHALANE | C19H21ClFNO

1-(4-FLUOROPHENYL)-1-(3-DIMETHYLAMINOPROPYL)-5-CHLOROPHTHALANE

  • Molecular FormulaC19H21ClFNO
  • Average mass333.828 Da
  • Monoisotopic mass333.129578 Da
  • ChemSpider ID8263756

More details:

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

1-(4-FLUOROPHENYL)-1-(3-DIMETHYLAMINOPROPYL)-5-CHLOROPHTHALANE
1-Isobenzofuranpropanamine, 5-chloro-1-(4-fluorophenyl)-1,3-dihydro-N,N-dimethyl- [ACD/Index Name]
3-[5-Chlor-1-(4-fluorphenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethyl-1-propanamin [German] [ACD/IUPAC Name]
3-[5-Chloro-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethyl-1-propanamine [ACD/IUPAC Name]
3-[5-Chloro-1-(4-fluorophényl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-diméthyl-1-propanamine [French] [ACD/IUPAC Name]
64169-45-5 [RN]
{3-[5-CHLORO-1-(4-FLUOROPHENYL)-3H-2-BENZOFURAN-1-YL]PROPYL}DIMETHYLAMINE
1-ISOBENZOFURANPROPANAMINE,5-CHLORO-1-(4-FLUOROPHENYL)-1,3-DIHYDRO-N,N-DIMETHYL-
3-(5-Chloro-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-1-yl)-N,N-dimethylpropan-1-amine
5-chloro-1-(3-dimethylaminopropyl)-1-(4-fluorophenyl)-phthalan

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

69X04IVZ4W [DBID]
UNII:69X04IVZ4W [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 406.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 199.8±28.7 °C
Index of Refraction: 1.561
Molar Refractivity: 91.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 1.36
ACD/KOC (pH 5.5): 5.86
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 11.41
ACD/KOC (pH 7.4): 49.26
Polar Surface Area: 12 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 282.7±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.76E-007  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  5.81
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8452 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.379E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -7.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1403
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3723  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7630  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1223
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9890
 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):  0.00196 Pa (1.47E-005 mm Hg)
  Log Koa (Koawin est  ): 11.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00153 
       Octanol/air (Koa) model:  0.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0524 
       Mackay model           :  0.109 
       Octanol/air (Koa) model:  0.941 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.3128 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.347 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0807 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.927E+004
      Log Koc:  4.841 

 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 = 3.026 (BCF = 1063)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.168E+005  hours   (2.153E+004 days)
    Half-Life from Model Lake : 5.638E+006  hours   (2.349E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.00288         2.69         1000       
   Water     3.37            4.32e+003    1000       
   Soil      85.2            8.64e+003    1000       
   Sediment  11.4            3.89e+004    0          
     Persistence Time: 8.37e+003 hr

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