ChemSpider 2D Image | 4-[(1E)-3-Hydroxy(1,3,3-~2~H_3_)-1-propen-1-yl]phenol | C9H7D3O2

4-[(1E)-3-Hydroxy(1,3,3-2H3)-1-propen-1-yl]phenol

  • Molecular FormulaC9H7D3O2
  • Average mass153.193 Da
  • Monoisotopic mass153.086914 Da
  • ChemSpider ID9074156

  • Double-bond stereo - Double-bond stereo

    Non-standard isotope - Non-standard isotope

More details:

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

4-[(1E)-3-Hydroxy(1,3,3-2H3)-1-propen-1-yl]phenol [ACD/IUPAC Name]
4-[(1E)-3-Hydroxy(1,3,3-2H3)-1-propen-1-yl]phenol [German] [ACD/IUPAC Name]
4-[(1E)-3-Hydroxy(1,3,3-2H3)-1-propén-1-yl]phénol [French] [ACD/IUPAC Name]
Phenol, 4-[(1E)-3-hydroxy-1-propen-1-yl-1,3,3-d3]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 323.5±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 162.7±16.9 °C
Index of Refraction: 1.641
Molar Refractivity: 45.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 5.13
ACD/KOC (pH 5.5): 112.15
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 5.12
ACD/KOC (pH 7.4): 111.88
Polar Surface Area: 40 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 126.3±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000161 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):  6.393e+004
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3802e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-011  atm-m3/mole
   Group Method:   1.07E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.586E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -9.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9506
   Biowin2 (Non-Linear Model)     :   0.9480
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0836  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8002  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5854
   Biowin6 (MITI Non-Linear Model):   0.6570
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5468
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0215 Pa (0.000161 mm Hg)
  Log Koa (Koawin est  ): 10.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00014 
       Octanol/air (Koa) model:  0.00834 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00502 
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  0.4 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.2819 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  98.8819 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.406 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.298 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00804 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.29
      Log Koc:  1.936 

 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 = -0.301 (BCF = 0.5002)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.706E+007  hours   (2.794E+006 days)
    Half-Life from Model Lake : 7.315E+008  hours   (3.048E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00023         1.66         1000       
   Water     30.9            360          1000       
   Soil      69              720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 637 hr

Click to predict properties on the Chemicalize site


Advertisement