ChemSpider 2D Image | 3,3'-Dibromo-2,2'-dimethoxy-1,1'-binaphthalene | C22H16Br2O2

3,3'-Dibromo-2,2'-dimethoxy-1,1'-binaphthalene

  • Molecular FormulaC22H16Br2O2
  • Average mass472.169 Da
  • Monoisotopic mass469.951691 Da
  • ChemSpider ID349389

More details:

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

(R)-3,3'-Dibromo-2,2'-dimethoxy-1,1'-binaphthyl
(S)-3,3'-Dibromo-2,2'-dimethoxy-1,1'-binaphthyl
1,1'-Binaphthalene, 3,3'-dibromo-2,2'-dimethoxy- [ACD/Index Name]
3,3'-Dibrom-2,2'-dimethoxy-1,1'-binaphthalin [German] [ACD/IUPAC Name]
3,3'-Dibromo-2,2'-diméthoxy-1,1'-binaphtalène [French] [ACD/IUPAC Name]
3,3'-Dibromo-2,2'-dimethoxy-1,1'-binaphthalene [ACD/IUPAC Name]
75640-69-6 [RN]
75714-59-9 [RN]
75714-60-2 [RN]
MFCD04038415 [MDL number]
More...

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

4712472 [DBID]
4712473 [DBID]
AIDS152647 [DBID]
AIDS-152647 [DBID]
AP-406/41885690 [DBID]
NCI60_034744 [DBID]
NSC697407 [DBID]
ZINC01859867 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 468.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 195.2±25.8 °C
Index of Refraction: 1.685
Molar Refractivity: 115.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.72
ACD/LogD (pH 5.5): 6.61
ACD/BCF (pH 5.5): 61745.94
ACD/KOC (pH 5.5): 93475.73
ACD/LogD (pH 7.4): 6.61
ACD/BCF (pH 7.4): 61745.94
ACD/KOC (pH 7.4): 93475.73
Polar Surface Area: 18 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 303.3±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) =  8.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-011  (Modified Grain method)
    Subcooled liquid VP: 3.48E-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):  1.115e-005
       log Kow used: 8.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1132e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-009  atm-m3/mole
   Group Method:   2.34E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.248E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.05  (KowWin est)
  Log Kaw used:  -7.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5659
   Biowin2 (Non-Linear Model)     :   0.0721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7675  (months      )
   Biowin4 (Primary Survey Model) :   3.0137  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1144
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0787
 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):  4.64E-007 Pa (3.48E-009 mm Hg)
  Log Koa (Koawin est  ): 15.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.47 
       Octanol/air (Koa) model:  308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.6666 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.188 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.159E+006
      Log Koc:  6.064 

 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 = 3.370 (BCF = 2346)
       log Kow used: 8.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5439  hours   (226.6 days)
    Half-Life from Model Lake : 5.952E+004  hours   (2480 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       0.0343          4.38         1000       
   Water     1.36            1.44e+003    1000       
   Soil      32.1            2.88e+003    1000       
   Sediment  66.5            1.3e+004     0          
     Persistence Time: 4.9e+003 hr

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