ChemSpider 2D Image | 4-(Cyclopropylmethoxy)phenol | C10H12O2

4-(Cyclopropylmethoxy)phenol

  • Molecular FormulaC10H12O2
  • Average mass164.201 Da
  • Monoisotopic mass164.083725 Da
  • ChemSpider ID14870033

More details:

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

4-(Cyclopropylmethoxy)phenol [ACD/IUPAC Name]
4-(Cyclopropylmethoxy)phenol [German] [ACD/IUPAC Name]
4-(Cyclopropylméthoxy)phénol [French] [ACD/IUPAC Name]
Phenol, 4-(cyclopropylmethoxy)- [ACD/Index Name]
4-(CYCLOPROPYLMETHOXY)PHENOL(WXC08110)
4-(CYCLOPROPYLMETHOXY)PHENOL|4-(CYCLOPROPYLMETHOXY)PHENOL
4-Cyclopropylmethoxy-phenol
63659-24-5 [RN]
MFCD12138943 [MDL number]
O(c1ccc(cc1)O)CC1CC1

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 297.0±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 55.8±3.0 kJ/mol
    Flash Point: 168.3±4.8 °C
    Index of Refraction: 1.575
    Molar Refractivity: 46.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.21
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 34.08
    ACD/KOC (pH 5.5): 435.07
    ACD/LogD (pH 7.4): 2.32
    ACD/BCF (pH 7.4): 34.04
    ACD/KOC (pH 7.4): 434.55
    Polar Surface Area: 29 Å2
    Polarizability: 18.5±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 141.1±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0017  (Modified Grain method)
    Subcooled liquid VP: 0.00398 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):  862
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1478.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-008  atm-m3/mole
   Group Method:   1.99E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.261E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -5.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9171
   Biowin2 (Non-Linear Model)     :   0.9788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8346  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7276  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6173
   Biowin6 (MITI Non-Linear Model):   0.7006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5385
 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):  0.531 Pa (0.00398 mm Hg)
  Log Koa (Koawin est  ): 8.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65E-006 
       Octanol/air (Koa) model:  0.000133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000204 
       Mackay model           :  0.000452 
       Octanol/air (Koa) model:  0.0105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.2381 E-12 cm3/molecule-sec
      Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000328 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1223
      Log Koc:  3.087 

 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 = 1.518 (BCF = 32.99)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3771  hours   (157.1 days)
    Half-Life from Model Lake : 4.125E+004  hours   (1719 days)

 Removal In Wastewater Treatment:
    Total removal:               4.80  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.563           7.08         1000       
   Water     24.4            360          1000       
   Soil      74.7            720          1000       
   Sediment  0.327           3.24e+003    0          
     Persistence Time: 490 hr

    Click to predict properties on the Chemicalize site


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