ChemSpider 2D Image | 4'-{3-[(3R)-3-(Dimethylamino)-1-pyrrolidinyl]propoxy}-3',5'-difluoro-4-biphenylcarbonitrile | C22H25F2N3O

4'-{3-[(3R)-3-(Dimethylamino)-1-pyrrolidinyl]propoxy}-3',5'-difluoro-4-biphenylcarbonitrile

  • Molecular FormulaC22H25F2N3O
  • Average mass385.450 Da
  • Monoisotopic mass385.196564 Da
  • ChemSpider ID9524593
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

[1,1'-Biphenyl]-4-carbonitrile, 4'-[3-[(3R)-3-(dimethylamino)-1-pyrrolidinyl]propoxy]-3',5'-difluoro- [ACD/Index Name]
4'-(3-((3R)-3-(dimethylamino)-1-pyrrolidinyl)-propoxy)-3',5'-difluoro-1,1'-biphenyl-4-carbonitrile
4'-{3-[(3R)-3-(Dimethylamino)-1-pyrrolidinyl]propoxy}-3',5'-difluor-4-biphenylcarbonitril [German] [ACD/IUPAC Name]
4'-{3-[(3R)-3-(Dimethylamino)-1-pyrrolidinyl]propoxy}-3',5'-difluoro-4-biphenylcarbonitrile [ACD/IUPAC Name]
4'-{3-[(3R)-3-(Diméthylamino)-1-pyrrolidinyl]propoxy}-3',5'-difluoro-4-biphénylcarbonitrile [French] [ACD/IUPAC Name]
(R)-4'-(3-(3-(dimethylamino)pyrrolidin-1-yl)propoxy)-3',5'-difluoro-[1,1'-biphenyl]-4-carbonitrile
461045-17-0 [RN]
A-423579

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

Density: 1.2±0.1 g/cm3
Boiling Point: 529.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 273.7±30.1 °C
Index of Refraction: 1.581
Molar Refractivity: 105.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.47
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 5.60
ACD/KOC (pH 7.4): 37.10
Polar Surface Area: 40 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 316.0±5.0 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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-009  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  8.375
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8078 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.248E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -11.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0276
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8834  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7545  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0326
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1100
 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):  1.89E-005 Pa (1.42E-007 mm Hg)
  Log Koa (Koawin est  ): 15.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.158 
       Octanol/air (Koa) model:  531 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.851 
       Mackay model           :  0.927 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.9927 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.669 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.889 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.752E+005
      Log Koc:  5.677 

 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 = 2.362 (BCF = 230.1)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.064E+010  hours   (4.435E+008 days)
    Half-Life from Model Lake : 1.161E+011  hours   (4.838E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       1.68e-006       1.34         1000       
   Water     4.07            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.66            3.89e+004    0          
     Persistence Time: 8.1e+003 hr




                    

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