Found 11 results

Search term: MF = 'C_{22}H_{21}BrO'
ChemSpider 2D Image | (3-Bromo-1-methoxy-1,2-diphenylpropyl)benzene | C22H21BrO

(3-Bromo-1-methoxy-1,2-diphenylpropyl)benzene

  • Molecular FormulaC22H21BrO
  • Average mass381.306 Da
  • Monoisotopic mass380.077576 Da
  • ChemSpider ID528026

More details:

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

(3-Bromo-1-methoxy-1,2-diphenylpropyl)benzene
1,1',1''-(3-Brom-1-methoxy-1,1,2-propantriyl)tribenzol [German] [ACD/IUPAC Name]
1,1',1''-(3-Bromo-1-methoxy-1,1,2-propanetriyl)tribenzene [ACD/IUPAC Name]
1,1',1''-(3-Bromo-1-méthoxy-1,1,2-propanetriyl)tribenzène [French] [ACD/IUPAC Name]
Benzene, 1,1',1''-[1-(bromomethyl)-2-methoxy-1-ethanyl-2-ylidene]tris-
Benzene, 1,1',1''-[2-(bromomethyl)-1-methoxy-2-ethyl-1-ylidene]tris- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 379.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 175.0±33.1 °C
Index of Refraction: 1.602
Molar Refractivity: 103.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.01
ACD/LogD (pH 5.5): 6.21
ACD/BCF (pH 5.5): 30788.33
ACD/KOC (pH 5.5): 56802.98
ACD/LogD (pH 7.4): 6.21
ACD/BCF (pH 7.4): 30788.33
ACD/KOC (pH 7.4): 56802.98
Polar Surface Area: 9 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 300.2±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) =  6.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-008  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  0.01564
       log Kow used: 6.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.008209 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.21E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.623E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.33  (KowWin est)
  Log Kaw used:  -5.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4275
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1559  (months      )
   Biowin4 (Primary Survey Model) :   3.1159  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0931
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3082
 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):  0.00018 Pa (1.35E-006 mm Hg)
  Log Koa (Koawin est  ): 11.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  0.139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.376 
       Mackay model           :  0.571 
       Octanol/air (Koa) model:  0.918 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.4921 E-12 cm3/molecule-sec
      Half-Life =     0.611 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.338 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.474 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.432E+005
      Log Koc:  5.647 

 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 = 4.175 (BCF = 1.497e+004)
       log Kow used: 6.33 (estimated)

 Volatilization from Water:
    Henry LC:  9.21E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.242E+004  hours   (517.3 days)
    Half-Life from Model Lake : 1.356E+005  hours   (5650 days)

 Removal In Wastewater Treatment:
    Total removal:              93.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.37  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       0.0825          14.7         1000       
   Water     2.04            1.44e+003    1000       
   Soil      38.6            2.88e+003    1000       
   Sediment  59.3            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

Click to predict properties on the Chemicalize site


Advertisement