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ChemSpider 2D Image | Heptanophenone | C13H18O

Heptanophenone

  • Molecular FormulaC13H18O
  • Average mass190.281 Da
  • Monoisotopic mass190.135757 Da
  • ChemSpider ID66887

More details:






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

1671-75-6 [RN]
1-Heptanone, 1-phenyl- [ACD/Index Name]
1-Phenyl-1-heptanon [German] [ACD/IUPAC Name]
1-Phenyl-1-heptanone [ACD/IUPAC Name]
1-Phényl-1-heptanone [French] [ACD/IUPAC Name]
1-phenylheptan-1-one
216-802-0 [EINECS]
Heptanophenone
MFCD00009539 [MDL number]
"1-HEPTANONE, 1-PHENYL-"
More...

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

KX07WP06JY [DBID]
159913_ALDRICH [DBID]
UNII:KX07WP06JY [DBID]
UNII-KX07WP06JY [DBID]
ZINC01995239 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 283.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 52.2±3.0 kJ/mol
Flash Point: 111.2±6.6 °C
Index of Refraction: 1.496
Molar Refractivity: 59.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1270.13
ACD/KOC (pH 5.5): 5798.75
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1270.13
ACD/KOC (pH 7.4): 5798.75
Polar Surface Area: 17 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 203.5±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00471  (Modified Grain method)
    MP  (exp database):  16.4 deg C
    BP  (exp database):  283.3 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  14.58
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.108 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-005  atm-m3/mole
   Group Method:   6.14E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.088E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -2.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9003
   Biowin2 (Non-Linear Model)     :   0.9706
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0765  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8249  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5524
   Biowin6 (MITI Non-Linear Model):   0.6532
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0821
 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):  0.628 Pa (0.00471 mm Hg)
  Log Koa (Koawin est  ): 6.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.78E-006 
       Octanol/air (Koa) model:  2E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000173 
       Mackay model           :  0.000382 
       Octanol/air (Koa) model:  0.00016 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2617 E-12 cm3/molecule-sec
      Half-Life =     0.950 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.397 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000277 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1033
      Log Koc:  3.014 

 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 = 1.639 (BCF = 43.59)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      14.56  hours
    Half-Life from Model Lake :      274.5  hours   (11.44 days)

 Removal In Wastewater Treatment:
    Total removal:              37.91  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    35.56  percent
    Total to Air:                1.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2               22.8         1000       
   Water     20.8            360          1000       
   Soil      73.7            720          1000       
   Sediment  3.52            3.24e+003    0          
     Persistence Time: 469 hr




                    

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