Found 18 results

Search term: MF = 'C_{22}H_{29}BrO_{2}'
ChemSpider 2D Image | 3'-[(10-Bromodecyl)oxy]-3-biphenylol | C22H29BrO2

3'-[(10-Bromodecyl)oxy]-3-biphenylol

  • Molecular FormulaC22H29BrO2
  • Average mass405.368 Da
  • Monoisotopic mass404.135071 Da
  • ChemSpider ID258757

More details:

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

[1,1'-Biphenyl]-3-ol, 3'-[(10-bromodecyl)oxy]- [ACD/Index Name]
3'-[(10-Bromdecyl)oxy]-3-biphenylol [German] [ACD/IUPAC Name]
3'-[(10-Bromodecyl)oxy]-3-biphenylol [ACD/IUPAC Name]
3'-[(10-Bromodécyl)oxy]-3-biphénylol [French] [ACD/IUPAC Name]
m-[m-(10-Bromodecyloxy)phenyl]phenol

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

AIDS017862 [DBID]
AIDS-017862 [DBID]
NSC159516 [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: 522.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 269.8±24.6 °C
Index of Refraction: 1.555
Molar Refractivity: 108.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.64
ACD/LogD (pH 5.5): 6.79
ACD/BCF (pH 5.5): 85713.87
ACD/KOC (pH 5.5): 118208.84
ACD/LogD (pH 7.4): 6.79
ACD/BCF (pH 7.4): 85316.90
ACD/KOC (pH 7.4): 117661.37
Polar Surface Area: 29 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 338.9±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) =  8.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-010  (Modified Grain method)
    Subcooled liquid VP: 9.01E-009 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):  0.001251
       log Kow used: 8.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00084548 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-009  atm-m3/mole
   Group Method:   1.73E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.415E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.12  (KowWin est)
  Log Kaw used:  -6.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7561
   Biowin2 (Non-Linear Model)     :   0.0174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3305  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4222
   Biowin6 (MITI Non-Linear Model):   0.0650
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9504
 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):  1.2E-006 Pa (9.01E-009 mm Hg)
  Log Koa (Koawin est  ): 14.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5 
       Octanol/air (Koa) model:  210 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.7523 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.109 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.282E+006
      Log Koc:  6.516 

 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 = 1.774 (BCF = 59.44)
       log Kow used: 8.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.814E+004  hours   (2839 days)
    Half-Life from Model Lake : 7.435E+005  hours   (3.098E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0297          2.22         1000       
   Water     1.89            900          1000       
   Soil      29.4            1.8e+003     1000       
   Sediment  68.7            8.1e+003     0          
     Persistence Time: 3.18e+003 hr

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