ChemSpider 2D Image | 30L22Q8N9M | C16H16O2

30L22Q8N9M

  • Molecular FormulaC16H16O2
  • Average mass240.297 Da
  • Monoisotopic mass240.115036 Da
  • ChemSpider ID2274931
  • Double-bond stereo - Double-bond stereo


More details:






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

30L22Q8N9M
4,4'-(1,2-Dimethyl-1,2-ethenediyl)diphenol
4,4'-[(2E)-2-Buten-2,3-diyl]diphenol [German] [ACD/IUPAC Name]
4,4'-[(2E)-2-Butene-2,3-diyl]diphenol [ACD/IUPAC Name]
4,4'-[(2E)-2-Butène-2,3-diyl]diphénol [French] [ACD/IUPAC Name]
4,4'-Stilbenediol, α,α'-dimethyl
552-80-7 [RN]
dimethylstibestrol
Dimethylstilbestrol
Phenol, 4,4'- (1,2-dimethyl-1,2-ethenediyl)bis-, (E)-
More...

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

AI3-61021 [DBID]
BRN 1908224 [DBID]
C14234 [DBID]
NCI60_020751 [DBID]
NSC 45946 [DBID]
NSC45946 [DBID]
NSC658943 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 381.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 178.8±16.9 °C
Index of Refraction: 1.625
Molar Refractivity: 74.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 700.06
ACD/KOC (pH 5.5): 3785.72
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 698.94
ACD/KOC (pH 7.4): 3779.64
Polar Surface Area: 40 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 209.2±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.94E-008  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  10.69
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.348E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -9.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8648
   Biowin2 (Non-Linear Model)     :   0.8043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7809  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5804  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1923
   Biowin6 (MITI Non-Linear Model):   0.0806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0749
 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):  0.000165 Pa (1.24E-006 mm Hg)
  Log Koa (Koawin est  ): 14.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0181 
       Octanol/air (Koa) model:  83.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.396 
       Mackay model           :  0.592 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.2177 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.741 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.494 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.525E+005
      Log Koc:  5.183 

 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 = 2.887 (BCF = 770.8)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.759E+008  hours   (1.149E+007 days)
    Half-Life from Model Lake : 3.009E+009  hours   (1.254E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       9.07e-005       0.0254       1000       
   Water     14.5            360          1000       
   Soil      77.6            720          1000       
   Sediment  7.91            3.24e+003    0          
     Persistence Time: 823 hr




                    

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