ChemSpider 2D Image | Oroidin | C11H11Br2N5O

Oroidin

  • Molecular FormulaC11H11Br2N5O
  • Average mass389.046 Da
  • Monoisotopic mass386.933014 Da
  • ChemSpider ID4880362
  • Double-bond stereo - Double-bond stereo


More details:



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

1H-Pyrrole-2-carboxamide, N-[(2E)-3-(2-amino-1H-imidazol-5-yl)-2-propen-1-yl]-4,5-dibromo- [ACD/Index Name]
34649-22-4 [RN]
N-[(2E)-3-(2-Amino-1H-imidazol-5-yl)-2-propen-1-yl]-4,5-dibrom-1H-pyrrol-2-carboxamid [German] [ACD/IUPAC Name]
N-[(2E)-3-(2-Amino-1H-imidazol-5-yl)-2-propen-1-yl]-4,5-dibromo-1H-pyrrole-2-carboxamide [ACD/IUPAC Name]
N-[(2E)-3-(2-Amino-1H-imidazol-5-yl)-2-propén-1-yl]-4,5-dibromo-1H-pyrrole-2-carboxamide [French] [ACD/IUPAC Name]
N-[(2E)-3-(2-amino-1H-imidazol-5-yl)prop-2-en-1-yl]-4,5-dibromo-1H-pyrrole-2-carboxamide
Oroidin [Wiki]
PF75E92XKM
1H-Pyrrole-2-carboxamide, N-(3-(2-amino-1H-imidazol-4-yl)-2-propenyl)-4,5-dibromo-, (E)-
4,5-Dibromo-1H-pyrrole-2-carboxylic acid [3-(2-amino-1H-imidazol-4-yl)-allyl]-amide
More...

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.757
Molar Refractivity: 81.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.08
ACD/LogD (pH 5.5): -0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.37
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 2.56
ACD/KOC (pH 7.4): 41.65
Polar Surface Area: 100 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 80.9±3.0 dyne/cm
Molar Volume: 199.7±3.0 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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-013  (Modified Grain method)
    Subcooled liquid VP: 4.29E-011 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):  17.85
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5255.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.011E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -18.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3180
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8783  (months      )
   Biowin4 (Primary Survey Model) :   3.0765  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0646
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3215
 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):  5.72E-009 Pa (4.29E-011 mm Hg)
  Log Koa (Koawin est  ): 20.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  524 
       Octanol/air (Koa) model:  1.6E+008 
   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 = 129.5450 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 137.1450 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.991 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.936 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  236.5
      Log Koc:  2.374 

 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 = 1.376 (BCF = 23.75)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.143E+016  hours   (2.559E+015 days)
    Half-Life from Model Lake : 6.701E+017  hours   (2.792E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       3.82e-009       1.33         1000       
   Water     12.6            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  0.162           1.3e+004     0          
     Persistence Time: 2.52e+003 hr




                    

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