ChemSpider 2D Image | 6-Acetamido-1,2,3,4-Tetrahydronaphthalen-1-One | C12H13NO2

6-Acetamido-1,2,3,4-Tetrahydronaphthalen-1-One

  • Molecular FormulaC12H13NO2
  • Average mass203.237 Da
  • Monoisotopic mass203.094635 Da
  • ChemSpider ID2060406

More details:

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

6-Acetamido-1,2,3,4-Tetrahydronaphthalen-1-One
88611-67-0 [RN]
Acetamide, N-(5,6,7,8-tetrahydro-5-oxo-2-naphthalenyl)- [ACD/Index Name]
MFCD00099461 [MDL number]
N-(5-Oxo-5,6,7,8-tétrahydro-2-naphtalényl)acétamide [French] [ACD/IUPAC Name]
N-(5-Oxo-5,6,7,8-tetrahydro-2-naphthalenyl)acetamide [ACD/IUPAC Name]
N-(5-Oxo-5,6,7,8-tetrahydro-2-naphthalinyl)acetamid [German] [ACD/IUPAC Name]
N-(5-Oxo-5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
[88611-67-0] [RN]
{n}-(5-Oxidanylidene-7,8-Dihydro-6{h}-Naphthalen-2-Yl)ethanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
CDS1_001029 [DBID]
DivK1c_002069 [DBID]
Maybridge1_005781 [DBID]
SDCCGMLS-0066186.P001 [DBID]
ZINC04271927 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 439.6±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±3.0 kJ/mol
    Flash Point: 193.4±25.8 °C
    Index of Refraction: 1.609
    Molar Refractivity: 57.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): 1.83
    ACD/BCF (pH 5.5): 14.40
    ACD/KOC (pH 5.5): 234.78
    ACD/LogD (pH 7.4): 1.83
    ACD/BCF (pH 7.4): 14.40
    ACD/KOC (pH 7.4): 234.78
    Polar Surface Area: 46 Å2
    Polarizability: 22.8±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 165.8±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.67E-007  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  1470
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4452.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.213E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -9.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9224
   Biowin2 (Non-Linear Model)     :   0.9497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5985  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6692  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3607
   Biowin6 (MITI Non-Linear Model):   0.2903
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8514
 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):  0.00179 Pa (1.34E-005 mm Hg)
  Log Koa (Koawin est  ): 11.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00168 
       Octanol/air (Koa) model:  0.0425 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0572 
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  0.773 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.7183 E-12 cm3/molecule-sec
      Half-Life =     0.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.697 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.55
      Log Koc:  1.597 

 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 = -0.226 (BCF = 0.5941)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  7.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.15E+008  hours   (4.79E+006 days)
    Half-Life from Model Lake : 1.254E+009  hours   (5.226E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.32e-005       7.39         1000       
   Water     28.7            900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.28e+003 hr

    Click to predict properties on the Chemicalize site


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