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ChemSpider 2D Image | 4-Chloro-6-iodoquinazoline | C8H4ClIN2

4-Chloro-6-iodoquinazoline

  • Molecular FormulaC8H4ClIN2
  • Average mass290.488 Da
  • Monoisotopic mass289.910767 Da
  • ChemSpider ID9348901

More details:






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

4-Chlor-6-iodchinazolin [German] [ACD/IUPAC Name]
4-Chloro-6-iodoquinazoline [French] [ACD/IUPAC Name]
[98556-31-1]
2,4-Dichloro-6-iodoquinazoline [ACD/IUPAC Name]
4-Chloro-6-iodoquinazoline [ACD/IUPAC Name]
4-Chloro-6-Iodoquinazoline (en)
74173-76-5 [RN]
98556-31-1 [RN]
MFCD01862193 [MDL number]
Quinazoline, 4-chloro-6-iodo- [ACD/Index Name]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 363.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 173.4±22.3 °C
Index of Refraction: 1.740
Molar Refractivity: 58.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.70
ACD/KOC (pH 5.5): 711.10
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.70
ACD/KOC (pH 7.4): 711.11
Polar Surface Area: 26 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 66.2±3.0 dyne/cm
Molar Volume: 144.0±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000289 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):  44.05
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.643 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.072E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -3.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3318
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3057  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1362  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4971
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0521
 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):  0.0385 Pa (0.000289 mm Hg)
  Log Koa (Koawin est  ): 6.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79E-005 
       Octanol/air (Koa) model:  1.65E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0028 
       Mackay model           :  0.00619 
       Octanol/air (Koa) model:  0.000132 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4230 E-12 cm3/molecule-sec
      Half-Life =    25.286 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0045 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  533.3
      Log Koc:  2.727 

 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 = 1.554 (BCF = 35.85)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      324.7  hours   (13.53 days)
    Half-Life from Model Lake :       3685  hours   (153.5 days)

 Removal In Wastewater Treatment:
    Total removal:               5.30  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.01  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.52            607          1000       
   Water     19.1            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.372           8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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