ChemSpider 2D Image | PRODAN | C15H17NO

PRODAN

  • Molecular FormulaC15H17NO
  • Average mass227.302 Da
  • Monoisotopic mass227.131012 Da
  • ChemSpider ID96896

More details:

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

1-(6-(Dimethylamino)naphthalen-2-yl)propan-1-one
1-[6-(dimethylamino)-2-naphthalenyl]-1-propanone
1-[6-(Dimethylamino)-2-naphthyl]-1-propanon [German] [ACD/IUPAC Name]
1-[6-(Dimethylamino)-2-naphthyl]-1-propanone [ACD/IUPAC Name]
1-[6-(Dimethylamino)-2-naphthyl]propan-1-one
1-[6-(Diméthylamino)-2-naphtyl]-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-(6-(dimethylamino)-2-naphthalenyl)-
1-Propanone, 1-[6-(dimethylamino)-2-naphthalenyl]- [ACD/Index Name]
2-(Dimethylamino)-6-propionylnaphthalene
2723587 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

41525_FLUKA [DBID]
CCRIS 4693 [DBID]
ZINC00057590 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 386.2±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 150.1±10.3 °C
Index of Refraction: 1.614
Molar Refractivity: 73.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 288.67
ACD/KOC (pH 5.5): 1972.95
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 306.86
ACD/KOC (pH 7.4): 2097.28
Polar Surface Area: 20 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 209.6±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000137 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):  31.13
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  160.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.874E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -6.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4409
   Biowin2 (Non-Linear Model)     :   0.0524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4196  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2096  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1688
   Biowin6 (MITI Non-Linear Model):   0.0555
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4160
 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):  0.0183 Pa (0.000137 mm Hg)
  Log Koa (Koawin est  ): 9.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000164 
       Octanol/air (Koa) model:  0.000984 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0059 
       Mackay model           :  0.013 
       Octanol/air (Koa) model:  0.073 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.7605 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2763
      Log Koc:  3.441 

 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 = 1.169 (BCF = 14.76)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.37E+004  hours   (1821 days)
    Half-Life from Model Lake : 4.769E+005  hours   (1.987E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              13.50  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       0.0408          1.26         1000       
   Water     16.3            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  1.24            8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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