ChemSpider 2D Image | 1Y1&1R DV1 | C12H16O

1Y1&1R DV1

  • Molecular FormulaC12H16O
  • Average mass176.255 Da
  • Monoisotopic mass176.120117 Da
  • ChemSpider ID84154

More details:

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

1-(4-(2-Methylpropyl)phenyl)ethan-1-one
1-(4-Isobutylphenyl)ethanon [German] [ACD/IUPAC Name]
1-(4-Isobutylphenyl)ethanone [ACD/IUPAC Name]
1-(4-Isobutyl-phenyl)-ethanone
1-(4-Isobutylphényl)éthanone [French] [ACD/IUPAC Name]
1-[4-(2-methylpropyl)phenyl]ethanone
1Y1&1R DV1
254-159-8 [EINECS]
38861-78-8 [RN]
4'-(2-Methylpropyl)acetophenone
More...

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

AML715RD20 [DBID]
CCRIS 4693 [DBID]
NSC 173015 [DBID]
NSC173015 [DBID]
UNII:AML715RD20 [DBID]
UNII-AML715RD20 [DBID]
ZINC01697860 [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: 268.8±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 108.4±16.5 °C
Index of Refraction: 1.500
Molar Refractivity: 55.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 328.29
ACD/KOC (pH 5.5): 2201.61
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 328.29
ACD/KOC (pH 7.4): 2201.61
Polar Surface Area: 17 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 187.2±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0197  (Modified Grain method)
    Subcooled liquid VP: 0.0219 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):  46.44
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  110.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-005  atm-m3/mole
   Group Method:   4.35E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.838E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -2.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7251
   Biowin2 (Non-Linear Model)     :   0.6525
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7123  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5027  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2332
   Biowin6 (MITI Non-Linear Model):   0.1955
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4639
 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):  2.92 Pa (0.0219 mm Hg)
  Log Koa (Koawin est  ): 6.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E-006 
       Octanol/air (Koa) model:  9.89E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.71E-005 
       Mackay model           :  8.22E-005 
       Octanol/air (Koa) model:  7.91E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3883 E-12 cm3/molecule-sec
      Half-Life =     1.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.301 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.96E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  412.2
      Log Koc:  2.615 

 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 = 1.248 (BCF = 17.7)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      19.22  hours
    Half-Life from Model Lake :        321  hours   (13.38 days)

 Removal In Wastewater Treatment:
    Total removal:              17.84  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.69  percent
    Total to Air:                1.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.17            30.6         1000       
   Water     15.5            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  1.49            8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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