ChemSpider 2D Image | 4-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-{3-[3-(trifluoromethyl)-3H-diaziren-3-yl]phenyl}butanamide | C16H13F3N4O3

4-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-{3-[3-(trifluoromethyl)-3H-diaziren-3-yl]phenyl}butanamide

  • Molecular FormulaC16H13F3N4O3
  • Average mass366.295 Da
  • Monoisotopic mass366.093964 Da
  • ChemSpider ID118149

More details:






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

1H-Pyrrole-1-butanamide, 2,5-dihydro-2,5-dioxo-N-[3-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenyl]- [ACD/Index Name]
4-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-{3-[3-(trifluormethyl)-3H-diaziren-3-yl]phenyl}butanamid [German] [ACD/IUPAC Name]
4-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-{3-[3-(trifluoromethyl)-3H-diaziren-3-yl]phenyl}butanamide [ACD/IUPAC Name]
4-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-{3-[3-(trifluorométhyl)-3H-diazirén-3-yl]phényl}butanamide [French] [ACD/IUPAC Name]
151077-62-2 [RN]
1H-Pyrrole-1-butanamide, 2,5-dihydro-2,5-dioxo-N-(3-(3-(trifluoromethyl)-3H-diazirin-3-yl)phenyl)-
4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-(3-(3-(trifluoromethyl)-3H-diazirin-3-yl)phenyl)butanamide
N-(2-(3-(Trifluoromethyl)diazirin-3-yl)phenyl)-4-maleimidobutyramide
N-(m-(3-(Trifluoromethyl)diazirin-3-yl)phenyl)-4-maleimidobutyramide
N-(m-(3-(Trifluoromethyl)-diazirin-3-yl)phenyl)-4-maleimidobutyramide

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.624
Molar Refractivity: 85.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.40
ACD/KOC (pH 5.5): 332.46
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.40
ACD/KOC (pH 7.4): 332.46
Polar Surface Area: 91 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 52.6±7.0 dyne/cm
Molar Volume: 240.8±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.61E-013  (Modified Grain method)
    Subcooled liquid VP: 2.41E-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):  1.462
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2287 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.87E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.838E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -12.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1629
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3100  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0441  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0164
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5168
 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):  3.21E-008 Pa (2.41E-010 mm Hg)
  Log Koa (Koawin est  ): 16.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  93.4 
       Octanol/air (Koa) model:  3.25E+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 =  39.6634 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.236 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  3744
      Log Koc:  3.573 

 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 = 2.092 (BCF = 123.5)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  7.87E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.424E+011  hours   (5.933E+009 days)
    Half-Life from Model Lake : 1.553E+012  hours   (6.472E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       8.59e-005       6.22         1000       
   Water     4.55            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.711           3.89e+004    0          
     Persistence Time: 7.74e+003 hr




                    

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