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Search term: BWVRVQKVDLXCJZ (Found by InChIKey (skeleton match))
ChemSpider 2D Image | N-(2-Methoxy-4-nitrophenyl)-4-(4-methoxyphenoxy)butanamide | C18H20N2O6

N-(2-Methoxy-4-nitrophenyl)-4-(4-methoxyphenoxy)butanamide

  • Molecular FormulaC18H20N2O6
  • Average mass360.361 Da
  • Monoisotopic mass360.132141 Da
  • ChemSpider ID2071075

More details:

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

Butanamide, N-(2-methoxy-4-nitrophenyl)-4-(4-methoxyphenoxy)- [ACD/Index Name]
N-(2-Methoxy-4-nitrophenyl)-4-(4-methoxyphenoxy)butanamid [German] [ACD/IUPAC Name]
N-(2-Methoxy-4-nitrophenyl)-4-(4-methoxyphenoxy)butanamide [ACD/IUPAC Name]
N-(2-Méthoxy-4-nitrophényl)-4-(4-méthoxyphénoxy)butanamide [French] [ACD/IUPAC Name]
433973-16-1 [RN]
AC1MDLVC
AGN-PC-0KL5Y6
AKOS002241228
AS-871/41736150
BWVRVQKVDLXCJZ-UHFFFAOYSA-N
More...

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

ZINC04056107 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 587.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.7±3.0 kJ/mol
    Flash Point: 309.0±30.1 °C
    Index of Refraction: 1.591
    Molar Refractivity: 95.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 106.44
    ACD/KOC (pH 5.5): 983.10
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 106.43
    ACD/KOC (pH 7.4): 983.10
    Polar Surface Area: 103 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 283.8±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-011  (Modified Grain method)
    Subcooled liquid VP: 5.23E-009 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):  2.435
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.86342 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.147E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -13.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8768
   Biowin2 (Non-Linear Model)     :   0.9920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0046  (months      )
   Biowin4 (Primary Survey Model) :   3.6562  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3714
   Biowin6 (MITI Non-Linear Model):   0.0370
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1610
 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):  6.97E-007 Pa (5.23E-009 mm Hg)
  Log Koa (Koawin est  ): 17.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.3 
       Octanol/air (Koa) model:  2.67E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.2212 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.040 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6010
      Log Koc:  3.779 

 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 = 1.962 (BCF = 91.68)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  6.5E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.71E+012  hours   (7.125E+010 days)
    Half-Life from Model Lake : 1.865E+013  hours   (7.772E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       7.99e-007       6.08         1000       
   Water     9.27            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.722           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

    Click to predict properties on the Chemicalize site


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