ChemSpider 2D Image | 6-Chloro-4-phenyl-1,4-dihydro-2H-3,1-benzoxazin-2-one | C14H10ClNO2

6-Chloro-4-phenyl-1,4-dihydro-2H-3,1-benzoxazin-2-one

  • Molecular FormulaC14H10ClNO2
  • Average mass259.688 Da
  • Monoisotopic mass259.040009 Da
  • ChemSpider ID171298

More details:






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

2H-3,1-Benzoxazin-2-one, 6-chloro-1,4-dihydro-4-phenyl- [ACD/Index Name]
6-Chlor-4-phenyl-1,4-dihydro-2H-3,1-benzoxazin-2-on [German] [ACD/IUPAC Name]
6-Chloro-4-phenyl-1,4-dihydro-2H-3,1-benzoxazin-2-one [ACD/IUPAC Name]
6-Chloro-4-phényl-1,4-dihydro-2H-3,1-benzoxazin-2-one [French] [ACD/IUPAC Name]
1,4-Dihydro-6-chloro-4-phenyl-2H-3,1-benzoxazin-2-one
13213-86-0 [RN]
2H-3,1-Benzoxazin-2-one, 1,4-dihydro-6-chloro-4-phenyl-
351191-09-8 [RN]
4-phenyl-6-chloro-1,4-dihydro-2H-3,1-benzoxazin-2-one
6-Chloro-1,4-dihydro-4-phenyl-2H-3,1-benzoxazin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0886025 [DBID]
SAS 563 [DBID]
Sas-563 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 324.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.7±3.0 kJ/mol
Flash Point: 150.0±27.9 °C
Index of Refraction: 1.613
Molar Refractivity: 68.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 684.14
ACD/KOC (pH 5.5): 3723.89
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 684.13
ACD/KOC (pH 7.4): 3723.84
Polar Surface Area: 38 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 196.0±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-007  (Modified Grain method)
    Subcooled liquid VP: 4.99E-006 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):  24.19
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.718 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.729E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -6.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7202
   Biowin2 (Non-Linear Model)     :   0.5687
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4274  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5710  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0529
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3750
 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):  0.000665 Pa (4.99E-006 mm Hg)
  Log Koa (Koawin est  ): 10.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00451 
       Octanol/air (Koa) model:  0.00451 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.14 
       Mackay model           :  0.265 
       Octanol/air (Koa) model:  0.265 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.1507 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.378 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.253330 E-17 cm3/molecule-sec
      Half-Life =     0.914 Days (at 7E11 mol/cm3)
      Half-Life =     21.945 Hrs
   Fraction sorbed to airborne particulates (phi): 0.203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7998
      Log Koc:  3.903 

 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 = 1.947 (BCF = 88.61)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.571E+005  hours   (1.071E+004 days)
    Half-Life from Model Lake : 2.805E+006  hours   (1.169E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.0248          2.45         1000       
   Water     13.2            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.831           8.1e+003     0          
     Persistence Time: 1.57e+003 hr




                    

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