ChemSpider 2D Image | vu0405601 | C17H13BrN2O2

vu0405601

  • Molecular FormulaC17H13BrN2O2
  • Average mass357.201 Da
  • Monoisotopic mass356.016022 Da
  • ChemSpider ID1091040

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

2-[(1-Brom-2-naphthyl)oxy]-N-(3-pyridinyl)acetamid [German] [ACD/IUPAC Name]
2-[(1-Bromo-2-naphthalenyl)oxy]-N-3-pyridinyl-acetamide
2-[(1-Bromo-2-naphthyl)oxy]-N-(3-pyridinyl)acetamide [ACD/IUPAC Name]
2-[(1-Bromo-2-naphtyl)oxy]-N-(3-pyridinyl)acétamide [French] [ACD/IUPAC Name]
2-[(1-bromonaphthalen-2-yl)oxy]-N-(pyridin-3-yl)acetamide
712325-30-9 [RN]
Acetamide, 2-[(1-bromo-2-naphthalenyl)oxy]-N-3-pyridinyl- [ACD/Index Name]
MFCD05995040
vu0405601
[712325-30-9] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01124963 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 584.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.4±3.0 kJ/mol
    Flash Point: 307.5±25.9 °C
    Index of Refraction: 1.698
    Molar Refractivity: 90.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 267.53
    ACD/KOC (pH 5.5): 1846.74
    ACD/LogD (pH 7.4): 3.56
    ACD/BCF (pH 7.4): 296.16
    ACD/KOC (pH 7.4): 2044.33
    Polar Surface Area: 51 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 59.6±3.0 dyne/cm
    Molar Volume: 234.4±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-010  (Modified Grain method)
    Subcooled liquid VP: 1.61E-008 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):  1.272
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.567 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.62E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.321E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -12.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6546
   Biowin2 (Non-Linear Model)     :   0.3917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9473  (months      )
   Biowin4 (Primary Survey Model) :   3.4427  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2362
   Biowin6 (MITI Non-Linear Model):   0.0519
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1590
 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):  2.15E-006 Pa (1.61E-008 mm Hg)
  Log Koa (Koawin est  ): 16.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4 
       Octanol/air (Koa) model:  1.16E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.9675 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.671 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.263E+004
      Log Koc:  4.101 

 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 = 2.585 (BCF = 385)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  9.62E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.15E+011  hours   (4.793E+009 days)
    Half-Life from Model Lake : 1.255E+012  hours   (5.229E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       3.5e-006        7.34         1000       
   Water     8.11            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  4.66            1.3e+004     0          
     Persistence Time: 3e+003 hr

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