ChemSpider 2D Image | 3-[(Dodecylamino)methyl]-6-nitro-1,3-benzoxazol-2(3H)-one | C20H31N3O4

3-[(Dodecylamino)methyl]-6-nitro-1,3-benzoxazol-2(3H)-one

  • Molecular FormulaC20H31N3O4
  • Average mass377.478 Da
  • Monoisotopic mass377.231445 Da
  • ChemSpider ID3347223

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

2(3H)-Benzoxazolone, 3-[(dodecylamino)methyl]-6-nitro- [ACD/Index Name]
3-[(Dodecylamino)methyl]-6-nitro-1,3-benzoxazol-2(3H)-on [German] [ACD/IUPAC Name]
3-[(Dodecylamino)methyl]-6-nitro-1,3-benzoxazol-2(3H)-one [ACD/IUPAC Name]
3-[(Dodécylamino)méthyl]-6-nitro-1,3-benzoxazol-2(3H)-one [French] [ACD/IUPAC Name]
3-[(dodecylamino)methyl]-6-nitro-1,3-benzoxazol-2-one
352332-44-6 [RN]
AC1N4TV7
AGN-PC-0L5XN3
FGYOYZRFNLZXCN-UHFFFAOYSA-N
MCULE-1139473726
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/33105060 [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: 491.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 251.3±31.5 °C
    Index of Refraction: 1.535
    Molar Refractivity: 104.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 1
    ACD/LogP: 6.66
    ACD/LogD (pH 5.5): 3.99
    ACD/BCF (pH 5.5): 152.18
    ACD/KOC (pH 5.5): 233.04
    ACD/LogD (pH 7.4): 5.68
    ACD/BCF (pH 7.4): 7374.57
    ACD/KOC (pH 7.4): 11292.86
    Polar Surface Area: 87 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 336.9±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-010  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  0.1581
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0062051 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.204E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -6.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6046
   Biowin2 (Non-Linear Model)     :   0.2896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4715  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7007  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0094
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4276
 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):  1.6E-006 Pa (1.2E-008 mm Hg)
  Log Koa (Koawin est  ): 12.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87 
       Octanol/air (Koa) model:  1.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.0039 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.833 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6629
      Log Koc:  3.821 

 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 = 2.848 (BCF = 704.2)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.38E+005  hours   (9916 days)
    Half-Life from Model Lake : 2.596E+006  hours   (1.082E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.03            1.67         1000       
   Water     4.44            900          1000       
   Soil      38.2            1.8e+003     1000       
   Sediment  57.3            8.1e+003     0          
     Persistence Time: 2.42e+003 hr

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