ChemSpider 2D Image | N,N-Dimethyl{2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]-1-naphthyl}methanaminium | C22H23N2O5

N,N-Dimethyl{2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]-1-naphthyl}methanaminium

  • Molecular FormulaC22H23N2O5
  • Average mass395.428 Da
  • Monoisotopic mass395.160156 Da
  • ChemSpider ID1836464

  • Charge - Charge

More details:

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

1-Naphthalenemethanaminium, N,N-dimethyl-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]- [ACD/Index Name]
N,N-Dimethyl{2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]-1-naphthyl}methanaminium [ACD/IUPAC Name]
N,N-Dimethyl{2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]-1-naphthyl}methanaminium [German] [ACD/IUPAC Name]
N,N-Diméthyl{2-[(6-nitro-4H-1,3-benzodioxin-8-yl)méthoxy]-1-naphtyl}méthanaminium [French] [ACD/IUPAC Name]

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

ZINC03343764 [DBID]

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

Density:
Boiling Point: 578.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 303.5±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 1.84
ACD/KOC (pH 5.5): 10.75
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 93.58
ACD/KOC (pH 7.4): 546.35
Polar Surface Area: 78 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.38E-011  (Modified Grain method)
    Subcooled liquid VP: 8.22E-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):  33.12
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.809 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.36E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.997E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -11.585  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2083
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9973  (months      )
   Biowin4 (Primary Survey Model) :   3.0483  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2523
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6754
 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):  1.1E-006 Pa (8.22E-009 mm Hg)
  Log Koa (Koawin est  ): 14.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74 
       Octanol/air (Koa) model:  111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 488.4814 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.765 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   171.129990 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.643 Min
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4870
      Log Koc:  3.688 

 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 = 1.661 (BCF = 45.8)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  6.36E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.828E+010  hours   (7.618E+008 days)
    Half-Life from Model Lake : 1.994E+011  hours   (8.31E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       5.03e-005       0.123        1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.31            1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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