ChemSpider 2D Image | MFCD01847786 | C18H18ClN3O2

MFCD01847786

  • Molecular FormulaC18H18ClN3O2
  • Average mass343.807 Da
  • Monoisotopic mass343.108765 Da
  • ChemSpider ID2149660

More details:

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

2-Quinoxalineacetamide, N-(3-chlorophenyl)-1,2,3,4-tetrahydro-6,7-dimethyl-3-oxo- [ACD/Index Name]
MFCD01847786
N-(3-Chlorophenyl)-2-(6,7-dimethyl-3-oxo-1,2,3,4-tetrahydro-2-quinoxalinyl)acetamide [ACD/IUPAC Name]
N-(3-Chlorophényl)-2-(6,7-diméthyl-3-oxo-1,2,3,4-tétrahydro-2-quinoxalinyl)acétamide [French] [ACD/IUPAC Name]
N-(3-chlorophenyl)-2-(6,7-dimethyl-3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamide
N-(3-Chlorphenyl)-2-(6,7-dimethyl-3-oxo-1,2,3,4-tetrahydro-2-chinoxalinyl)acetamid [German] [ACD/IUPAC Name]
2-(6,7-dimethyl-3-oxo(1,2,4-trihydroquinoxalin-2-yl))-N-(3-chlorophenyl)acetamide
342615-24-1 [RN]
N-(3-Chloro-phenyl)-2-(6,7-dimethyl-3-oxo-1,2,3,4-tetrahydro-quinoxalin-2-yl)-acetamide
N-(3-chlorophenyl)-2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03571357 [DBID]
EU-0042086 [DBID]
NCGC00098955-01 [DBID]
ZINC00117120 [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: 624.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 331.4±31.5 °C
Index of Refraction: 1.617
Molar Refractivity: 93.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 172.75
ACD/KOC (pH 5.5): 1386.40
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 174.50
ACD/KOC (pH 7.4): 1400.46
Polar Surface Area: 70 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 267.9±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-013  (Modified Grain method)
    Subcooled liquid VP: 1.14E-010 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):  20.4
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40125 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.05E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.651E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -12.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6973
   Biowin2 (Non-Linear Model)     :   0.6772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8397  (months      )
   Biowin4 (Primary Survey Model) :   3.3518  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0149
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2304
 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):  1.52E-008 Pa (1.14E-010 mm Hg)
  Log Koa (Koawin est  ): 15.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  197 
       Octanol/air (Koa) model:  1.06E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.9248 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.944 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.484E+004
      Log Koc:  4.171 

 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 = 1.572 (BCF = 37.31)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  5.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.15E+011  hours   (8.957E+009 days)
    Half-Life from Model Lake : 2.345E+012  hours   (9.772E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       0.000349        1.89         1000       
   Water     11              1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.245           1.3e+004     0          
     Persistence Time: 2.65e+003 hr

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