ChemSpider 2D Image | zoxazolamine | C7H5ClN2O

zoxazolamine

  • Molecular FormulaC7H5ClN2O
  • Average mass168.580 Da
  • Monoisotopic mass168.009033 Da
  • ChemSpider ID5878

More details:

Featured data source
The Merck Index Online

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

2(3H)-Benzoxazolimine, 5-chloro- [ACD/Index Name]
200-519-4 [EINECS]
2-Amino-5-chlorobenzoxazole
2-Benzoxazolamine, 5-chloro- [ACD/Index Name]
5-Chlor-1,3-benzoxazol-2(3H)-imin [German] [ACD/IUPAC Name]
5-Chlor-1,3-benzoxazol-2-amin [German] [ACD/IUPAC Name]
5-Chloro-1,3-benzoxazol-2(3H)-imine [ACD/IUPAC Name]
5-Chloro-1,3-benzoxazol-2(3H)-imine [French] [ACD/IUPAC Name]
5-chloro-1,3-benzoxazol-2-amine [ACD/IUPAC Name]
5-Chloro-1,3-benzoxazol-2-amine [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

524 [DBID]
9DOW362Q29 [DBID]
McN 485 [DBID]
MFCD00005770 [DBID]
A45807_ALDRICH [DBID]
AI3-63120 [DBID]
C13841 [DBID]
DivK1c_006863 [DBID]
KBio1_001807 [DBID]
KBio2_002229 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 316.8±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 145.4±25.7 °C
Index of Refraction: 1.692
Molar Refractivity: 43.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.35
ACD/KOC (pH 5.5): 352.00
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.35
ACD/KOC (pH 7.4): 352.01
Polar Surface Area: 52 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 63.3±3.0 dyne/cm
Molar Volume: 113.8±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) =  2.06
    Log Kow (Exper. database match) =  2.46
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-005  (Modified Grain method)
    MP  (exp database):  184.5 deg C
    Subcooled liquid VP: 0.00214 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):  495.1
       log Kow used: 2.46 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9749.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.074E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (exp database)
  Log Kaw used:  -8.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2511
   Biowin2 (Non-Linear Model)     :   0.0353
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4851  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3308  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0837
   Biowin6 (MITI Non-Linear Model):   0.0315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1303
 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):  0.285 Pa (0.00214 mm Hg)
  Log Koa (Koawin est  ): 10.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E-005 
       Octanol/air (Koa) model:  0.00962 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00038 
       Mackay model           :  0.00084 
       Octanol/air (Koa) model:  0.435 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.7911 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.309 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00061 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2613
      Log Koc:  3.417 

 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 = 1.194 (BCF = 15.64)
       log Kow used: 2.46 (expkow database)

 Volatilization from Water:
    Henry LC:  1.8E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.223E+006  hours   (1.76E+005 days)
    Half-Life from Model Lake : 4.607E+007  hours   (1.92E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       0.0015          6.62         1000       
   Water     16.5            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.126           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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