ChemSpider 2D Image | MFCD00486650 | C16H12ClN3O

MFCD00486650

  • Molecular FormulaC16H12ClN3O
  • Average mass297.739 Da
  • Monoisotopic mass297.066895 Da
  • ChemSpider ID2116477

More details:

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

2,7-Diamino-4-(2-chlorophenyl)-4H-chromene-3-carbonitrile [ACD/IUPAC Name]
2,7-Diamino-4-(2-chloro-phenyl)-4H-chromene-3-carbonitrile
2,7-Diamino-4-(2-chlorophényl)-4H-chromène-3-carbonitrile [French] [ACD/IUPAC Name]
2,7-Diamino-4-(2-chlorphenyl)-4H-chromen-3-carbonitril [German] [ACD/IUPAC Name]
4H-1-Benzopyran-3-carbonitrile, 2,7-diamino-4-(2-chlorophenyl)- [ACD/Index Name]
MFCD00486650

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

BAS 00779583 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 521.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 269.0±30.1 °C
Index of Refraction: 1.708
Molar Refractivity: 81.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 97.60
ACD/KOC (pH 5.5): 915.43
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 100.81
ACD/KOC (pH 7.4): 945.54
Polar Surface Area: 85 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 73.3±5.0 dyne/cm
Molar Volume: 208.1±5.0 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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-009  (Modified Grain method)
    Subcooled liquid VP: 1.32E-007 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):  5494
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1484.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Aromatic Amines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.341E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -10.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8370
   Biowin2 (Non-Linear Model)     :   0.9689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0087  (months      )
   Biowin4 (Primary Survey Model) :   3.1311  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0228
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2381
 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):  1.76E-005 Pa (1.32E-007 mm Hg)
  Log Koa (Koawin est  ): 12.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.17 
       Octanol/air (Koa) model:  0.476 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.86 
       Mackay model           :  0.932 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.5000 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.550 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.284375 E-17 cm3/molecule-sec
      Half-Life =     4.030 Days (at 7E11 mol/cm3)
      Half-Life =     96.717 Hrs
   Fraction sorbed to airborne particulates (phi): 0.896 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5424
      Log Koc:  3.734 

 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 = 0.297 (BCF = 1.98)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.107E+009  hours   (1.711E+008 days)
    Half-Life from Model Lake :  4.48E+010  hours   (1.867E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       2.4e-005        1.09         1000       
   Water     38.8            1.44e+003    1000       
   Soil      61.1            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

Click to predict properties on the Chemicalize site


Advertisement