ChemSpider 2D Image | 94G6 | C19H16F3N3O

94G6

  • Molecular FormulaC19H16F3N3O
  • Average mass359.345 Da
  • Monoisotopic mass359.124542 Da
  • ChemSpider ID2367816

More details:

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

2-Amino-3-cyano-7-dimethylamino-4-(3-trifluoromethylphenyl)-4H-chromene
2-Amino-7-(dimethylamino)-4-[3-(trifluormethyl)phenyl]-4H-chromen-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-7-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]-4H-chromene-3-carbonitrile [ACD/IUPAC Name]
2-Amino-7-(diméthylamino)-4-[3-(trifluorométhyl)phényl]-4H-chromène-3-carbonitrile [French] [ACD/IUPAC Name]
331859-86-0 [RN]
4H-1-Benzopyran-3-carbonitrile, 2-amino-7-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
94G6
Chromeceptin
MFCD00815850

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

C0868_SIGMA [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: 497.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 254.5±28.7 °C
Index of Refraction: 1.605
Molar Refractivity: 90.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 563.58
ACD/KOC (pH 5.5): 3160.68
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 615.16
ACD/KOC (pH 7.4): 3449.97
Polar Surface Area: 62 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 263.6±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.64E-009  (Modified Grain method)
    Subcooled liquid VP: 5.03E-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):  146.7
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.397 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.107E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -8.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4982
   Biowin2 (Non-Linear Model)     :   0.1967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4464  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7535  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0409
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7920
 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):  6.71E-005 Pa (5.03E-007 mm Hg)
  Log Koa (Koawin est  ): 10.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0447 
       Octanol/air (Koa) model:  0.0237 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.618 
       Mackay model           :  0.782 
       Octanol/air (Koa) model:  0.655 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.0296 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.597 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): 0.7 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.029E+004
      Log Koc:  4.605 

 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 = 1.385 (BCF = 24.25)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.537E+006  hours   (3.557E+005 days)
    Half-Life from Model Lake : 9.314E+007  hours   (3.881E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       0.00098         1.18         1000       
   Water     9.58            4.32e+003    1000       
   Soil      90.3            8.64e+003    1000       
   Sediment  0.135           3.89e+004    0          
     Persistence Time: 5.28e+003 hr

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