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Search term: MF = 'C_{9}H_{9}ClN_{4}O_{4}'
ChemSpider 2D Image | 3-[(7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-1-propanol | C9H9ClN4O4

3-[(7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-1-propanol

  • Molecular FormulaC9H9ClN4O4
  • Average mass272.645 Da
  • Monoisotopic mass272.031219 Da
  • ChemSpider ID2052540

More details:

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

1-Propanol, 3-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]- [ACD/Index Name]
3-[(7-Chlor-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-1-propanol [German] [ACD/IUPAC Name]
3-[(7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-1-propanol [ACD/IUPAC Name]
3-[(7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-1-propanol [French] [ACD/IUPAC Name]
3-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]propan-1-ol
1-propanol, 3-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]
3-((7-chloro-4-nitrobenzo[c][1,2,5]oxadiazol-5-yl)amino)propan-1-ol
3-(7-Chloro-4-nitro-benzo[1,2,5]oxadiazol-5-ylamino)-propan-1-ol
372975-34-3 [RN]
MFCD01857620 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01237177 [DBID]
ZINC03882523 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 518.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 267.2±32.9 °C
    Index of Refraction: 1.701
    Molar Refractivity: 64.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.81
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 27.75
    ACD/KOC (pH 5.5): 375.60
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 27.75
    ACD/KOC (pH 7.4): 375.60
    Polar Surface Area: 117 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 81.2±3.0 dyne/cm
    Molar Volume: 166.6±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-009  (Modified Grain method)
    Subcooled liquid VP: 4.03E-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):  292
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18090 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.91E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.327E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -11.617  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0553
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2455  (months      )
   Biowin4 (Primary Survey Model) :   3.2017  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1205
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0572
 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):  5.37E-006 Pa (4.03E-008 mm Hg)
  Log Koa (Koawin est  ): 13.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.558 
       Octanol/air (Koa) model:  12.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8098 E-12 cm3/molecule-sec
      Half-Life =     0.569 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.824 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.73
      Log Koc:  1.981 

 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 = 0.256 (BCF = 1.804)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  5.91E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.636E+010  hours   (6.816E+008 days)
    Half-Life from Model Lake : 1.785E+011  hours   (7.435E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       1.12e-005       13.6         1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.98e+003 hr

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