ChemSpider 2D Image | Ro-5-3590 | C16H10F3N3O3

Ro-5-3590

  • Molecular FormulaC16H10F3N3O3
  • Average mass349.264 Da
  • Monoisotopic mass349.067413 Da
  • ChemSpider ID14300

More details:

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

2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-nitro-5-[2-(trifluoromethyl)phenyl]- [ACD/Index Name]
7-Nitro-5-[2-(trifluormethyl)phenyl]-1,3-dihydro-2H-1,4-benzodiazepin-2-on [German] [ACD/IUPAC Name]
7-Nitro-5-[2-(trifluoromethyl)phenyl]-1,3-dihydro-2H-1,4-benzodiazepin-2-one [ACD/IUPAC Name]
7-Nitro-5-[2-(trifluorométhyl)phényl]-1,3-dihydro-2H-1,4-benzodiazépin-2-one [French] [ACD/IUPAC Name]
Ro-5-3590
1427-45-8 [RN]
2H-1,4-BENZODIAZEPIN-2-ONE,1,3-DIHYDRO-7-NITRO-5-[2-(TRIFLUOROMETHYL)PHENYL]-
6NIM4Z45PY
7-Nitro-5-(2-trifluoromethyl-phenyl)-1,3-dihydro-benzo[e][1,4]diazepin-2-one
7-NITRO-5-(A,A,A-TRIFLUORO-2-TOLYL)-3H-BENZODIAZEPIN-2(1H)-ONE
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 500.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.2±30.1 °C
Index of Refraction: 1.623
Molar Refractivity: 81.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 70.84
ACD/KOC (pH 5.5): 734.56
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 70.83
ACD/KOC (pH 7.4): 734.49
Polar Surface Area: 87 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 50.1±7.0 dyne/cm
Molar Volume: 230.7±7.0 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) =  2.85
    Log Kow (Exper. database match) =  2.51
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-010  (Modified Grain method)
    Subcooled liquid VP: 3.51E-008 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):  18.32
       log Kow used: 2.51 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.047229 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.407E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (exp database)
  Log Kaw used:  -9.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0340
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6906  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1665  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2585
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7339
 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):  4.68E-006 Pa (3.51E-008 mm Hg)
  Log Koa (Koawin est  ): 11.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.641 
       Octanol/air (Koa) model:  0.236 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4256 E-12 cm3/molecule-sec
      Half-Life =     3.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.468 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.589E+004
      Log Koc:  4.662 

 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 = 1.233 (BCF = 17.09)
       log Kow used: 2.51 (expkow database)

 Volatilization from Water:
    Henry LC:  8.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.33E+008  hours   (5.54E+006 days)
    Half-Life from Model Lake :  1.45E+009  hours   (6.043E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       0.000849        74.9         1000       
   Water     12.1            4.32e+003    1000       
   Soil      87.8            8.64e+003    1000       
   Sediment  0.111           3.89e+004    0          
     Persistence Time: 4.74e+003 hr

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