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Search term: 9862014 (Found by CSID)
ChemSpider 2D Image | sch725681 | C15H20O2

sch725681

  • Molecular FormulaC15H20O2
  • Average mass232.318 Da
  • Monoisotopic mass232.146332 Da
  • ChemSpider ID9862014

  • Double-bond stereo - Double-bond stereo

More details:

Featured data source
Natural Product Updates

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

1,3-Benzenediol, 5-[(3Z,5Z)-3,5-nonadien-1-yl]- [ACD/Index Name]
5-[(3Z,5Z)-3,5-Nonadien-1-yl]-1,3-benzenediol [ACD/IUPAC Name]
5-[(3Z,5Z)-3,5-Nonadién-1-yl]-1,3-benzènediol [French] [ACD/IUPAC Name]
5-[(3Z,5Z)-3,5-Nonadien-1-yl]-1,3-benzoldiol [German] [ACD/IUPAC Name]
sch725681
5-[(3Z,5Z)-Nona-3,5-dienyl]benzene-1,3-diol
Sch 725681

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

Density: 1.0±0.1 g/cm3
Boiling Point: 384.6±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 179.6±15.5 °C
Index of Refraction: 1.563
Molar Refractivity: 72.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 832.64
ACD/KOC (pH 5.5): 4285.99
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 825.97
ACD/KOC (pH 7.4): 4251.63
Polar Surface Area: 40 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 221.9±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-007  (Modified Grain method)
    Subcooled liquid VP: 3.51E-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):  5.171
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.286 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-010  atm-m3/mole
   Group Method:   8.68E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.750E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -7.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0317
   Biowin2 (Non-Linear Model)     :   0.9811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0220  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7925  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2918
   Biowin6 (MITI Non-Linear Model):   0.1756
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0240
 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):  0.000468 Pa (3.51E-006 mm Hg)
  Log Koa (Koawin est  ): 12.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00641 
       Octanol/air (Koa) model:  1.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.188 
       Mackay model           :  0.339 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 347.0426 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.191 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    32.000000 E-17 cm3/molecule-sec
      Half-Life =     0.036 Days (at 7E11 mol/cm3)
      Half-Life =     51.570 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.263 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.861E+004
      Log Koc:  4.994 

 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 = 3.211 (BCF = 1624)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.028E+007  hours   (4.284E+005 days)
    Half-Life from Model Lake : 1.122E+008  hours   (4.673E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              80.08  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  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       0.00154         0.398        1000       
   Water     12.5            360          1000       
   Soil      70.6            720          1000       
   Sediment  16.9            3.24e+003    0          
     Persistence Time: 900 hr

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