ChemSpider 2D Image | 6-[(4'-Cyano-4-biphenylyl)oxy]hexyl acrylate | C22H23NO3

6-[(4'-Cyano-4-biphenylyl)oxy]hexyl acrylate

  • Molecular FormulaC22H23NO3
  • Average mass349.423 Da
  • Monoisotopic mass349.167786 Da
  • ChemSpider ID9591682

More details:

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

2-Propenoic acid, 6-[(4'-cyano[1,1'-biphenyl]-4-yl)oxy]hexyl ester [ACD/Index Name]
6-({4'-cyano-[1,1'-biphenyl]-4-yl}oxy)hexyl prop-2-enoate
6-[(4'-Cyan-4-biphenylyl)oxy]hexyl-acrylat [German] [ACD/IUPAC Name]
6-[(4'-Cyano-4-biphenylyl)oxy]hexyl acrylate [ACD/IUPAC Name]
89823-23-4 [RN]
Acrylate de 6-[(4'-cyano-4-biphénylyl)oxy]hexyle [French] [ACD/IUPAC Name]
4'-[(6-Acryloyloxy)hexyloxy]-4-biphenylcarbonitrile
4-[(6-acryloyloxy)hexyloxy]-4-cyanobiphenyl
6-((4'-Cyano-[1,1'-biphenyl]-4-yl)oxy)hexyl acrylate
6-((4'-cyanobiphenyl)-4-yloxy)hexylacrylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 518.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 224.3±18.9 °C
    Index of Refraction: 1.564
    Molar Refractivity: 101.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 5.27
    ACD/LogD (pH 5.5): 4.88
    ACD/BCF (pH 5.5): 3008.08
    ACD/KOC (pH 5.5): 10748.66
    ACD/LogD (pH 7.4): 4.88
    ACD/BCF (pH 7.4): 3008.08
    ACD/KOC (pH 7.4): 10748.66
    Polar Surface Area: 59 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 48.2±5.0 dyne/cm
    Molar Volume: 310.7±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-009  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  0.04287
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021307 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-009  atm-m3/mole
   Group Method:   2.28E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.014E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -7.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1943
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4267  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5845  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6640
   Biowin6 (MITI Non-Linear Model):   0.5161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3579
 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):  1.72E-005 Pa (1.29E-007 mm Hg)
  Log Koa (Koawin est  ): 13.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.174 
       Octanol/air (Koa) model:  2.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.863 
       Mackay model           :  0.933 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.4460 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.173 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.898 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.183E+004
      Log Koc:  4.715 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.071E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.061  years  
  Kb Half-Life at pH 7:      10.607  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.716 (BCF = 5206)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:   4.8E+005  hours   (2E+004 days)
    Half-Life from Model Lake : 5.237E+006  hours   (2.182E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       0.048           6.1          1000       
   Water     4.74            900          1000       
   Soil      48.5            1.8e+003     1000       
   Sediment  46.7            8.1e+003     0          
     Persistence Time: 2.64e+003 hr

    Click to predict properties on the Chemicalize site


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