ChemSpider 2D Image | chlorthenoxazine | C10H10ClNO2

chlorthenoxazine

  • Molecular FormulaC10H10ClNO2
  • Average mass211.645 Da
  • Monoisotopic mass211.040009 Da
  • ChemSpider ID8283

More details:

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

132-89-8 [RN]
2-(2-Chlorethyl)-2,3-dihydro-4H-1,3-benzoxazin-4-on [German] [ACD/IUPAC Name]
2-(2-Chloroethyl)-2,3-dihydro-4H-1,3-benzoxazin-4-one [ACD/IUPAC Name]
2-(2-Chloroéthyl)-2,3-dihydro-4H-1,3-benzoxazin-4-one [French] [ACD/IUPAC Name]
2-(b-Chloroethyl)-2,3-dihydro-4-keto-(benzo-1,3-oxazine)
2-(b-Chloroethyl)-2,3-dihydro-4-oxo(benzo-1,3-oxazine)
205-082-3 [EINECS]
4H-1,3-Benzoxazin-4-one, 2-(2-chloroethyl)-2,3-dihydro- [ACD/Index Name]
4-Oxo-2-(b-chloroethyl)-2,3-dihydrobenzo-1,3-oxazine
chlorthenoxazin
More...

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

962 [DBID]
1287U42U7J [DBID]
AP 67 [DBID]
BRN 0170863 [DBID]
CA3TX5SX3C [DBID]
NSC 525254 [DBID]
NSC525254 [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: 449.8±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 225.8±25.7 °C
Index of Refraction: 1.541
Molar Refractivity: 53.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.79
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.79
ACD/KOC (pH 5.5): 191.01
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.79
ACD/KOC (pH 7.4): 191.01
Polar Surface Area: 38 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 168.8±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-006  (Modified Grain method)
    MP  (exp database):  146.5 dec deg C
    Subcooled liquid VP: 1.82E-005 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):  344.2
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  632.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.576E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -7.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8775
   Biowin2 (Non-Linear Model)     :   0.9565
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4459  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7243  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5496
   Biowin6 (MITI Non-Linear Model):   0.3090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1413
 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):  0.00243 Pa (1.82E-005 mm Hg)
  Log Koa (Koawin est  ): 9.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00124 
       Octanol/air (Koa) model:  0.00125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0427 
       Mackay model           :  0.09 
       Octanol/air (Koa) model:  0.0909 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.6319 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.499 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0664 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  189
      Log Koc:  2.277 

 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 = 1.143 (BCF = 13.9)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.218E+005  hours   (3.008E+004 days)
    Half-Life from Model Lake : 7.875E+006  hours   (3.281E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.00988         3            1000       
   Water     17.7            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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