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Search term: 94741-70-5 (Found by approved synonym)
ChemSpider 2D Image | 4-Amino-2-bromo-5-pyrimidinecarbonitrile | C5H3BrN4

4-Amino-2-bromo-5-pyrimidinecarbonitrile

  • Molecular FormulaC5H3BrN4
  • Average mass199.008 Da
  • Monoisotopic mass197.954102 Da
  • ChemSpider ID2016979

More details:

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

4-Amino-2-brom-5-pyrimidincarbonitril [German] [ACD/IUPAC Name]
4-Amino-2-bromo-5-pyrimidinecarbonitrile [ACD/IUPAC Name]
4-Amino-2-bromo-5-pyrimidinecarbonitrile [French] [ACD/IUPAC Name]
4-Amino-2-Bromopyrimidine-5-Carbonitrile
5-Pyrimidinecarbonitrile, 4-amino-2-bromo- [ACD/Index Name]
94741-70-5 [RN]
[94741-70-5] [RN]
2-Bromo-4-amino-5-cyanopyrimidine
4-Amino-2-bromo-5-cyanopyrimidine
4-Amino-2-bromo-5-cyanopyrimidine, 4-Amino-2-bromo-5-cyano-1,3-diazine
More...

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

MFCD00173661 [DBID]
563846_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02555749 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      22-36/37/38 Alfa Aesar H52776
      26-36/37 Alfa Aesar H52776
      H302-H315-H319-H335 Alfa Aesar H52776
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H52776
      Warning Alfa Aesar H52776
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar H52776

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.9±0.1 g/cm3
Boiling Point: 457.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 230.6±31.5 °C
Index of Refraction: 1.670
Molar Refractivity: 38.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 3.40
ACD/KOC (pH 5.5): 83.63
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.40
ACD/KOC (pH 7.4): 83.63
Polar Surface Area: 76 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 99.3±5.0 dyne/cm
Molar Volume: 102.4±5.0 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) =  0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000125  (Modified Grain method)
    Subcooled liquid VP: 0.000884 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):  2.355e+004
       log Kow used: 0.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2757e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.390E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.01  (KowWin est)
  Log Kaw used:  -9.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6157
   Biowin2 (Non-Linear Model)     :   0.7759
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4061  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2335  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2090
   Biowin6 (MITI Non-Linear Model):   0.0698
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4628
 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):  0.118 Pa (0.000884 mm Hg)
  Log Koa (Koawin est  ): 9.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E-005 
       Octanol/air (Koa) model:  0.00155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000918 
       Mackay model           :  0.00203 
       Octanol/air (Koa) model:  0.11 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0141 E-12 cm3/molecule-sec
      Half-Life =   756.577 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.08E+008  hours   (8.669E+006 days)
    Half-Life from Model Lake :  2.27E+009  hours   (9.457E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.52e-005       1.82e+004    1000       
   Water     45.8            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr

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