ChemSpider 2D Image | a-NAA amide | C12H11NO

a-NAA amide

  • Molecular FormulaC12H11NO
  • Average mass185.222 Da
  • Monoisotopic mass185.084061 Da
  • ChemSpider ID6600

More details:






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

1-Naphthaleneacetamide [ACD/Index Name]
2-(1-Naphthyl)acetamid [German] [ACD/IUPAC Name]
2-(1-Naphthyl)acetamide [ACD/IUPAC Name]
2-(1-Naphtyl)acétamide [French] [ACD/IUPAC Name]
2-(Naphthalen-1-yl)acetamid
2-(naphthalen-1-yl)acetamide
86-86-2 [RN]
a-NAA amide
a-Naphthylacetamide
[86-86-2]
More...

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

127752_ALDRICH [DBID]
36732_RIEDEL [DBID]
AI3-52514 [DBID]
BRN 1945547 [DBID]
Caswell No. 588 [DBID]
EPA Pesticide Chemical Code 056001 [DBID]
NSC 34862 [DBID]
NSC34862 [DBID]
ZINC00388180 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 420.6±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 208.2±22.9 °C
Index of Refraction: 1.648
Molar Refractivity: 57.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.58
ACD/KOC (pH 5.5): 393.18
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.58
ACD/KOC (pH 7.4): 393.18
Polar Surface Area: 43 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 157.2±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.41E-007  (Modified Grain method)
    MP  (exp database):  184 deg C
    Subcooled liquid VP: 2.47E-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):  1758
       log Kow used: 1.72 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  39 mg/L (40 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  539.49 mg/L
    Wat Sol (Exper. database match) =  39.00
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.81E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.500E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -8.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9242
   Biowin2 (Non-Linear Model)     :   0.9746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6608  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7174  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2895
   Biowin6 (MITI Non-Linear Model):   0.2280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5216
 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):  0.00329 Pa (2.47E-005 mm Hg)
  Log Koa (Koawin est  ): 10.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000911 
       Octanol/air (Koa) model:  0.00357 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0319 
       Mackay model           :  0.0679 
       Octanol/air (Koa) model:  0.222 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.3732 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.277 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0499 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2585
      Log Koc:  3.412 

 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 = 0.626 (BCF = 4.224)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  8.81E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.045E+006  hours   (3.769E+005 days)
    Half-Life from Model Lake : 9.867E+007  hours   (4.111E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  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       0.00105         4.55         1000       
   Water     28.5            900          1000       
   Soil      71.4            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.28e+003 hr




                    

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