ChemSpider 2D Image | CHEMBRDG-BB 5325517 | C16H22O3

CHEMBRDG-BB 5325517

  • Molecular FormulaC16H22O3
  • Average mass262.344 Da
  • Monoisotopic mass262.156891 Da
  • ChemSpider ID606003

More details:






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

1-(1-Hydroxycyclohexyl)-3-(4-methoxyphenyl)-1-propanon [German] [ACD/IUPAC Name]
1-(1-Hydroxycyclohexyl)-3-(4-methoxyphenyl)-1-propanone [ACD/IUPAC Name]
1-(1-Hydroxycyclohexyl)-3-(4-méthoxyphényl)-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-(1-hydroxycyclohexyl)-3-(4-methoxyphenyl)- [ACD/Index Name]
312318-69-7 [RN]
CHEMBRDG-BB 5325517
1-(1-hydroxycyclohexyl)-3-(4-methoxyphenyl)propan-1-one
1-(1-Hydroxy-cyclohexyl)-3-(4-methoxy-phenyl)-propan-1-one
1-(hydroxycyclohexyl)-3-(4-methoxyphenyl)propan-1-one
MFCD00764053 [MDL number]

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

A1861/0078244 [DBID]
BIM-0017580.P001 [DBID]
CBMicro_017348 [DBID]
CDS1_003844 [DBID]
ChemDiv2_002307 [DBID]
DivK1c_004884 [DBID]
ZINC00069955 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 407.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 146.5±18.1 °C
Index of Refraction: 1.546
Molar Refractivity: 74.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.73
ACD/KOC (pH 5.5): 494.31
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.73
ACD/KOC (pH 7.4): 494.31
Polar Surface Area: 47 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 234.3±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-007  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  42.63
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.323 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.91E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.036E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -5.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6321
   Biowin2 (Non-Linear Model)     :   0.4831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2518  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4379
   Biowin6 (MITI Non-Linear Model):   0.3763
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8692
 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):  0.000177 Pa (1.33E-006 mm Hg)
  Log Koa (Koawin est  ): 9.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  0.000362 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.379 
       Mackay model           :  0.575 
       Octanol/air (Koa) model:  0.0282 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.8725 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.860 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.477 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  118.1
      Log Koc:  2.072 

 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 = 2.172 (BCF = 148.6)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  8.91E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.064E+004  hours   (443.5 days)
    Half-Life from Model Lake : 1.163E+005  hours   (4844 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.171           5.72         1000       
   Water     15.9            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  1.99            8.1e+003     0          
     Persistence Time: 1.21e+003 hr




                    

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