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Search term: MF = 'C_{24}H_{22}ClNO'

ChemSpider 2D Image | 3-(4-Chlorophenyl)-4-methyl-2-(3-phenoxyphenyl)pentanenitrile | C24H22ClNO

3-(4-Chlorophenyl)-4-methyl-2-(3-phenoxyphenyl)pentanenitrile

  • Molecular FormulaC24H22ClNO
  • Average mass375.891 Da
  • Monoisotopic mass375.138977 Da
  • ChemSpider ID113775

More details:






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

3-(4-Chlorophenyl)-4-methyl-2-(3-phenoxyphenyl)pentanenitrile [ACD/IUPAC Name]
3-(4-Chlorophényl)-4-méthyl-2-(3-phénoxyphényl)pentanenitrile [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-4-methyl-2-(3-phenoxyphenyl)pentannitril [German] [ACD/IUPAC Name]
Benzenepropanenitrile, 4-chloro-β-(1-methylethyl)-α-(3-phenoxyphenyl)- [ACD/Index Name]
2-(3-Phenoxyphenyl)-3-(4-chlorophenyl)-4-methylpentanenitrile
4-CHLORO-SS-(ISOPROPYL)-A-(3-PHENOXYPHENYL)BENZENEPROPANENIT RILE
4-CHLORO-β-(1-METHYLETHYL)-α-(3-PHENOXYPHENYL)BENZENEPROPANENIT RILE
4-Chloro-β-(1-methylethyl)-α-(3-phenoxyphenyl)benzenepropanenitrile
66753-10-4 [RN]
68141-24-2 [RN]
More...

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

BRN 2951909 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 489.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 249.9±27.3 °C
Index of Refraction: 1.588
Molar Refractivity: 110.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.34
ACD/LogD (pH 5.5): 6.77
ACD/BCF (pH 5.5): 82591.34
ACD/KOC (pH 5.5): 115112.23
ACD/LogD (pH 7.4): 6.77
ACD/BCF (pH 7.4): 82591.34
ACD/KOC (pH 7.4): 115112.23
Polar Surface Area: 33 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 326.8±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) =  7.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-009  (Modified Grain method)
    Subcooled liquid VP: 8.39E-008 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):  0.000604
       log Kow used: 7.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014682 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.417E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.71  (KowWin est)
  Log Kaw used:  -6.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0078
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9685  (months      )
   Biowin4 (Primary Survey Model) :   3.0883  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0956
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7839
 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):  1.12E-005 Pa (8.39E-008 mm Hg)
  Log Koa (Koawin est  ): 14.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.268 
       Octanol/air (Koa) model:  30.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.906 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.3536 E-12 cm3/molecule-sec
      Half-Life =     0.439 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.632E+006
      Log Koc:  6.213 

 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 = 3.831 (BCF = 6772)
       log Kow used: 7.71 (estimated)

 Volatilization from Water:
    Henry LC:  1E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.135E+005  hours   (4730 days)
    Half-Life from Model Lake : 1.239E+006  hours   (5.161E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0525          10.5         1000       
   Water     1.32            1.44e+003    1000       
   Soil      35.3            2.88e+003    1000       
   Sediment  63.3            1.3e+004     0          
     Persistence Time: 5.24e+003 hr




                    

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