ChemSpider 2D Image | 4,4'-Bis(pentyloxy)biphenyl | C22H30O2

4,4'-Bis(pentyloxy)biphenyl

  • Molecular FormulaC22H30O2
  • Average mass326.472 Da
  • Monoisotopic mass326.224579 Da
  • ChemSpider ID546947

More details:

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

1,1'-Biphenyl, 4,4'-bis(pentyloxy)- [ACD/Index Name]
21470-41-7 [RN]
4,4'-Bis(pentyloxy)-1,1'-biphenyl
4,4'-Bis(pentyloxy)biphenyl [ACD/IUPAC Name]
4,4'-Bis(pentyloxy)biphenyl [German] [ACD/IUPAC Name]
4,4'-Bis(pentyloxy)biphényle [French] [ACD/IUPAC Name]
[21470-41-7] [RN]
1,1'-Biphenyl,4,4'-bis(pentyloxy)-
1-pentoxy-4-(4-pentoxyphenyl)benzene
4,4-bis(pentyloxy)-1,1-biphenyl
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 447.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 155.9±26.3 °C
Index of Refraction: 1.517
Molar Refractivity: 101.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.86
ACD/LogD (pH 5.5): 7.50
ACD/BCF (pH 5.5): 294234.28
ACD/KOC (pH 5.5): 285801.63
ACD/LogD (pH 7.4): 7.50
ACD/BCF (pH 7.4): 294234.28
ACD/KOC (pH 7.4): 285801.63
Polar Surface Area: 18 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 334.8±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) =  7.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-007  (Modified Grain method)
    Subcooled liquid VP: 2.05E-006 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):  0.001703
       log Kow used: 7.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00023637 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-005  atm-m3/mole
   Group Method:   4.06E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.623E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.85  (KowWin est)
  Log Kaw used:  -3.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0728
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9581  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0691  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5932
   Biowin6 (MITI Non-Linear Model):   0.5453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1580
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000273 Pa (2.05E-006 mm Hg)
  Log Koa (Koawin est  ): 11.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.011 
       Octanol/air (Koa) model:  0.0303 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.284 
       Mackay model           :  0.468 
       Octanol/air (Koa) model:  0.708 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.2405 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.204 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.376 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.241E+005
      Log Koc:  5.627 

 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 = 2.149 (BCF = 140.9)
       log Kow used: 7.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.00406 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.104  hours
    Half-Life from Model Lake :      174.5  hours   (7.269 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.152           4.41         1000       
   Water     3.76            360          1000       
   Soil      29.1            720          1000       
   Sediment  67              3.24e+003    0          
     Persistence Time: 1.25e+003 hr

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