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ChemSpider 2D Image | 5-Bromo-3-iodo-2-pyridinamine | C5H4BrIN2

5-Bromo-3-iodo-2-pyridinamine

  • Molecular FormulaC5H4BrIN2
  • Average mass298.907 Da
  • Monoisotopic mass297.860229 Da
  • ChemSpider ID1247451

More details:






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

5-Brom-3-iod-2-pyridinamin [German] [ACD/IUPAC Name]
5-Bromo-3-iodo-2-pyridinamine [French] [ACD/IUPAC Name]
[381233-96-1]
2-Amino-3-iodo-5-bromopyridine
2-Amino-5-bromo-3-iodopyridine
2-Amino-5-Bromo-3-Iodopyridine (en)
2-Pyridinamine, 5-bromo-3-iodo- [ACD/Index Name]
381233-96-1 [RN]
5-Bromo-3-iodo-2-pyridinamine [ACD/IUPAC Name]
5-bromo-3-iodo-pyridin-2-amine
More...

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

MFCD06659000 [DBID]

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

Density: 2.4±0.1 g/cm3
Boiling Point: 308.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 140.2±27.9 °C
Index of Refraction: 1.730
Molar Refractivity: 49.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.73
ACD/KOC (pH 5.5): 594.53
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.76
ACD/KOC (pH 7.4): 594.86
Polar Surface Area: 39 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 67.7±3.0 dyne/cm
Molar Volume: 123.2±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000202  (Modified Grain method)
    Subcooled liquid VP: 0.00109 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):  76.98
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45769 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.032E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -8.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6520
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0086  (months      )
   Biowin4 (Primary Survey Model) :   3.0088  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5691
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0085
 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):  0.145 Pa (0.00109 mm Hg)
  Log Koa (Koawin est  ): 10.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-005 
       Octanol/air (Koa) model:  0.0102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000745 
       Mackay model           :  0.00165 
       Octanol/air (Koa) model:  0.448 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2516 E-12 cm3/molecule-sec
      Half-Life =    42.513 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0012 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.9
      Log Koc:  2.079 

 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 = 1.292 (BCF = 19.58)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.401E+006  hours   (1.834E+005 days)
    Half-Life from Model Lake : 4.801E+007  hours   (2E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       0.00129         1.02e+003    1000       
   Water     13.7            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  0.14            1.3e+004     0          
     Persistence Time: 2.44e+003 hr




                    

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