ChemSpider 2D Image | MFCD00008985 | C20H32O

MFCD00008985

  • Molecular FormulaC20H32O
  • Average mass288.467 Da
  • Monoisotopic mass288.245331 Da
  • ChemSpider ID70622

More details:

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

1-Phenyl-1-tetradecanon [German] [ACD/IUPAC Name]
1-Phenyl-1-tetradecanone [ACD/IUPAC Name]
1-Phényl-1-tétradécanone [French] [ACD/IUPAC Name]
1-phenyltetradecan-1-one
1-Tetradecanone, 1-phenyl- [ACD/Index Name]
224-790-3 [EINECS]
4497-05-6 [RN]
Ketone, phenyl tridecyl
MFCD00008985
Myristophenone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

06.05.4497 [DBID]
298611_ALDRICH [DBID]
NSC 18795 [DBID]
NSC18795 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 360.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 146.7±7.2 °C
Index of Refraction: 1.488
Molar Refractivity: 91.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 8.04
ACD/LogD (pH 5.5): 8.38
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 863861.81
ACD/LogD (pH 7.4): 8.38
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 863861.81
Polar Surface Area: 17 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 319.0±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) =  7.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-006  (Modified Grain method)
    Subcooled liquid VP: 4.03E-005 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):  0.004943
       log Kow used: 7.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.005308 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-004  atm-m3/mole
   Group Method:   6.89E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.423E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.57  (KowWin est)
  Log Kaw used:  -1.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8536
   Biowin2 (Non-Linear Model)     :   0.8911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8595  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6833  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6062
   Biowin6 (MITI Non-Linear Model):   0.6911
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0998
 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):  0.00537 Pa (4.03E-005 mm Hg)
  Log Koa (Koawin est  ): 9.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000558 
       Octanol/air (Koa) model:  0.000759 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0198 
       Mackay model           :  0.0428 
       Octanol/air (Koa) model:  0.0572 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1530 E-12 cm3/molecule-sec
      Half-Life =     0.506 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0313 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.499E+004
      Log Koc:  4.875 

 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 = 1.693 (BCF = 49.37)
       log Kow used: 7.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.000689 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.176  hours
    Half-Life from Model Lake :      177.1  hours   (7.378 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.404           12.1         1000       
   Water     3.84            360          1000       
   Soil      28.5            720          1000       
   Sediment  67.3            3.24e+003    0          
     Persistence Time: 1.23e+003 hr

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