ChemSpider 2D Image | 2,2'-Dimethoxy-1,1'-binaphthyl | C22H18O2

2,2'-Dimethoxy-1,1'-binaphthyl

  • Molecular FormulaC22H18O2
  • Average mass314.377 Da
  • Monoisotopic mass314.130676 Da
  • ChemSpider ID205580

More details:

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

(±)-1,1'-bi-2-Naphthol dimethyl ether
(R)-1,1'-Bi-2-naphthyl dimethyl ether
(S)-(-)-2,2'-Dimethoxy-1,1'-binaphthyl
(S)-1,1'-Bi-2-naphthyl dimethyl ether
(S)-2,2'-Dimethoxy-1,1'-binaphthalene
1,1'-Binaphthalene, 2,2'-dimethoxy- [ACD/Index Name]
2,2'-Diméthoxy-1,1'-binaphtalène [French] [ACD/IUPAC Name]
2,2'-Dimethoxy-1,1'-binaphthalen
2,2'-Dimethoxy-1,1'-binaphthalene [ACD/IUPAC Name]
2,2'-Dimethoxy-1,1'-binaphthalin [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4704231 [DBID]
4704232 [DBID]
595292_ALDRICH [DBID]
595403_ALDRICH [DBID]
595519_ALDRICH [DBID]
95342_FLUKA [DBID]
CCRIS 4693 [DBID]
ChemDiv3_000099 [DBID]
NSC244962 [DBID]
NSC37210 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 414.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 152.5±24.1 °C
Index of Refraction: 1.659
Molar Refractivity: 99.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 5.77
ACD/BCF (pH 5.5): 14392.49
ACD/KOC (pH 5.5): 32959.57
ACD/LogD (pH 7.4): 5.77
ACD/BCF (pH 7.4): 14392.49
ACD/KOC (pH 7.4): 32959.57
Polar Surface Area: 18 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 271.0±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-009  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  0.003463
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-008  atm-m3/mole
   Group Method:   1.34E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.118E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -6.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8617
   Biowin2 (Non-Linear Model)     :   0.9544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3882  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5484  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2667
   Biowin6 (MITI Non-Linear Model):   0.0813
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1122
 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):  1.67E-005 Pa (1.25E-007 mm Hg)
  Log Koa (Koawin est  ): 12.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  0.811 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.867 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.3054 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.854 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.901 (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 = 4.129 (BCF = 1.344e+004)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      776.5  hours   (32.36 days)
    Half-Life from Model Lake :       8620  hours   (359.2 days)

 Removal In Wastewater Treatment:
    Total removal:              93.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.24  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       0.0275          1.71         1000       
   Water     3.12            900          1000       
   Soil      33.3            1.8e+003     1000       
   Sediment  63.5            8.1e+003     0          
     Persistence Time: 2.74e+003 hr

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