ChemSpider 2D Image | Amylmetacresol | C12H18O

Amylmetacresol

  • Molecular FormulaC12H18O
  • Average mass178.271 Da
  • Monoisotopic mass178.135757 Da
  • ChemSpider ID14076

More details:

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

1300-94-3 [RN]
215-094-0 [EINECS]
5-METHYL-2-N-PENTYLPHENOL
5-Methyl-2-pentylphenol [ACD/IUPAC Name]
5-Methyl-2-pentylphenol [German] [ACD/IUPAC Name]
5-Méthyl-2-pentylphénol [French] [ACD/IUPAC Name]
A.M.C.
Amilmetacresol [Spanish]
Amylmetacresol [BAN] [INN] [Wiki]
amylmetacresolum [Latin]
More...

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

05W904P57F [DBID]
5915 [DBID]
BRN 2440952 [DBID]
UNII:05W904P57F [DBID]
UNII-05W904P57F [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 273.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 125.3±7.2 °C
Index of Refraction: 1.517
Molar Refractivity: 56.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1261.40
ACD/KOC (pH 5.5): 5770.16
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1260.51
ACD/KOC (pH 7.4): 5766.09
Polar Surface Area: 20 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 186.5±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00193  (Modified Grain method)
    MP  (exp database):  24 deg C
    BP  (exp database):  138 @ 15 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  26.6
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.959 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-006  atm-m3/mole
   Group Method:   3.30E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.702E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -4.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9963
   Biowin2 (Non-Linear Model)     :   0.9877
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0102  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7622  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4051
   Biowin6 (MITI Non-Linear Model):   0.4301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1824
 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):  0.257 Pa (0.00193 mm Hg)
  Log Koa (Koawin est  ): 8.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-005 
       Octanol/air (Koa) model:  0.000105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000421 
       Mackay model           :  0.000932 
       Octanol/air (Koa) model:  0.00835 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.5656 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.150 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000676 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8699
      Log Koc:  3.939 

 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 = 2.820 (BCF = 661.1)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      238.3  hours   (9.927 days)
    Half-Life from Model Lake :       2711  hours   (113 days)

 Removal In Wastewater Treatment:
    Total removal:              59.70  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.08  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.213           2.3          1000       
   Water     21.6            360          1000       
   Soil      68.6            720          1000       
   Sediment  9.63            3.24e+003    0          
     Persistence Time: 506 hr

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