ChemSpider 2D Image | 6-Amino-5-(4-bromobenzoyl)-2,3-dihydro-1H-pyrrolizine-7-carbonitrile | C15H12BrN3O

6-Amino-5-(4-bromobenzoyl)-2,3-dihydro-1H-pyrrolizine-7-carbonitrile

  • Molecular FormulaC15H12BrN3O
  • Average mass330.179 Da
  • Monoisotopic mass329.016357 Da
  • ChemSpider ID655966

More details:






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

1H-Pyrrolizine-7-carbonitrile, 6-amino-5-(4-bromobenzoyl)-2,3-dihydro- [ACD/Index Name]
6-Amino-5-(4-brombenzoyl)-2,3-dihydro-1H-pyrrolizin-7-carbonitril [German] [ACD/IUPAC Name]
6-Amino-5-(4-bromobenzoyl)-2,3-dihydro-1H-pyrrolizine-7-carbonitrile [ACD/IUPAC Name]
6-Amino-5-(4-bromobenzoyl)-2,3-dihydro-1H-pyrrolizine-7-carbonitrile [French] [ACD/IUPAC Name]
2-amino-3-(4-bromobenzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile
2-Amino-3-(4-bromo-benzoyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile
352553-72-1 [RN]
6-amino-5-[(4-bromophenyl)carbonyl]-2,3-dihydro-1H-pyrrolizine-7-carbonitrile
AC1LFAEO
AGN-PC-0JVVON
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-262/34614031 [DBID]
BIM-0014905.P001 [DBID]
CBMicro_014799 [DBID]
MLS000104675 [DBID]
SMR000054608 [DBID]
ZINC00198587 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 592.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.3±3.0 kJ/mol
    Flash Point: 312.1±30.1 °C
    Index of Refraction: 1.722
    Molar Refractivity: 80.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 3.50
    ACD/BCF (pH 5.5): 269.73
    ACD/KOC (pH 5.5): 1912.77
    ACD/LogD (pH 7.4): 3.50
    ACD/BCF (pH 7.4): 269.73
    ACD/KOC (pH 7.4): 1912.77
    Polar Surface Area: 72 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 61.0±7.0 dyne/cm
    Molar Volume: 202.8±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) =  3.58
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  455.82  (Adapted Stein & Brown method)
        Melting Pt (deg C):  191.96  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.24E-009  (Modified Grain method)
        Subcooled liquid VP: 3.52E-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):  3.905
           log Kow used: 3.58 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  147.07 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.13E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.942E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.58  (KowWin est)
      Log Kaw used:  -11.601  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.181
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6148
       Biowin2 (Non-Linear Model)     :   0.3783
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0188  (months      )
       Biowin4 (Primary Survey Model) :   2.9535  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0551
       Biowin6 (MITI Non-Linear Model):   0.0079
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5772
     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):  4.69E-005 Pa (3.52E-007 mm Hg)
      Log Koa (Koawin est  ): 15.181
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0639 
           Octanol/air (Koa) model:  372 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.698 
           Mackay model           :  0.836 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  36.8220 E-12 cm3/molecule-sec
          Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.486 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.767 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  993.1
          Log Koc:  2.997 
    
     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 = 1.214 (BCF = 16.37)
           log Kow used: 3.58 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.13E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.736E+010  hours   (7.231E+008 days)
        Half-Life from Model Lake : 1.893E+011  hours   (7.889E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              14.98  percent
        Total biodegradation:        0.20  percent
        Total sludge adsorption:    14.78  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       1.24e-006       6.97         1000       
       Water     9.06            1.44e+003    1000       
       Soil      90              2.88e+003    1000       
       Sediment  0.955           1.3e+004     0          
         Persistence Time: 2.85e+003 hr
    
    
    
    
                        

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