InChI=1/C12H11BrN2/c13-10-5-3-9(4-6-10)11-8-15-7-1-2-12(15)14-11/h3-6,8H,1-2,7H2

Inherent Properties, Identifiers and References

ChemSpider ID:	2800543
Empirical Formula:	C₁₂H₁₁BrN₂
Molecular Weight:	263.1331
Nominal Mass:	262 Da
Average Mass:	263.1331 Da
Monoisotopic Mass:	262.010553 Da

Systematic Name:

2-(4-bromophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole

SMILES:

Brc3ccc(c1nc2n(c1)CCC2)cc3 Copy

InChI:

InChI=1/C12H11BrN2/c13-10-5-3-9(4-6-10)11-8-15-7-1-2-12(15)14-11/h3-6,8H,1-2,7H2 Copy

InChIKey:

FGOKSSSUDWZUIO-UHFFFAOYAK

Std. InChI:

InChI=1S/C12H11BrN2/c13-10-5-3-9(4-6-10)11-8-15-7-1-2-12(15)14-11/h3-6,8H,1-2,7H2 Copy

Std. InChIKey:

FGOKSSSUDWZUIO-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	2.41	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.06	ACD/LogD (pH 7.4):	2.3
ACD/BCF (pH 5.5):	1.8	ACD/BCF (pH 7.4):	30.91
ACD/KOC (pH 5.5):	21.98	ACD/KOC (pH 7.4):	377.9
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	17.82 Å²
Index of Refraction:	1.696	Molar Refractivity:	64.76 cm³
Molar Volume:	168.2 cm³	Polarizability:	25.67 10^-24cm³
Surface Tension:	51.4 dyne/cm	Density:	1.56 g/cm³
Flash Point:	221.5 °C	Enthalpy of Vaporization:	67.32 kJ/mol
Boiling Point:	442.7 °C at 760 mmHg	Vapour Pressure:	1.28E-07 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.33E-007  (Modified Grain method)
    Subcooled liquid VP: 1.27E-005 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):  5.318
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.116 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.772E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -4.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5666
   Biowin2 (Non-Linear Model)     :   0.1384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4068  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2461  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1209
   Biowin6 (MITI Non-Linear Model):   0.0679
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0029
 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):  0.00169 Pa (1.27E-005 mm Hg)
  Log Koa (Koawin est  ): 8.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00177 
       Octanol/air (Koa) model:  5.89E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0601 
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  0.00469 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.4844 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.158 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0921 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3582
      Log Koc:  3.554 

 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 = 2.523 (BCF = 333.5)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      602.8  hours   (25.12 days)
    Half-Life from Model Lake :       6712  hours   (279.6 days)

 Removal In Wastewater Treatment:
    Total removal:              39.46  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.01  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.17            4.32         1000       
   Water     16.3            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  5.99            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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