ChemSpider 2D Image | CI-1002 | C13H14Cl2N2

CI-1002

  • Molecular FormulaC13H14Cl2N2
  • Average mass269.170 Da
  • Monoisotopic mass268.053406 Da
  • ChemSpider ID8014004

More details:

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

1,3-Dichlor-6,7,8,9,10,12-hexahydroazepino[2,1-b]chinazolin [German] [ACD/IUPAC Name]
1,3-Dichloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline [ACD/IUPAC Name]
1,3-Dichloro-6,7,8,9,10,12-hexahydroazépino[2,1-b]quinazoline [French] [ACD/IUPAC Name]
149028-28-4 [RN]
7U374ZW3YB
Azepino[2,1-b]quinazoline, 1,3-dichloro-6,7,8,9,10,12-hexahydro- [ACD/Index Name]
CI-1002
1,3-DICHLORO-6H,7H,8H,9H,10H,12H-AZEPINO[2,1-B]QUINAZOLINE
149028-28-4 (CI-1002)
AZEPINO[2,1-B]QUINAZOLINE,1,3-DICHLORO-6,7,8,9,10,12-HEXAHYDRO-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 417.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 206.6±31.5 °C
Index of Refraction: 1.668
Molar Refractivity: 71.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 8.39
ACD/KOC (pH 5.5): 56.43
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 184.37
ACD/KOC (pH 7.4): 1240.43
Polar Surface Area: 16 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 48.8±7.0 dyne/cm
Molar Volume: 190.5±7.0 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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000183 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):  1.94
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.617 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.341E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -4.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3966
   Biowin2 (Non-Linear Model)     :   0.0108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2580  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2582  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0443
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0604
 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):  0.0244 Pa (0.000183 mm Hg)
  Log Koa (Koawin est  ): 8.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000123 
       Octanol/air (Koa) model:  0.000221 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00442 
       Mackay model           :  0.00974 
       Octanol/air (Koa) model:  0.0174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.1523 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.830 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.777920 E-17 cm3/molecule-sec
      Half-Life =     1.473 Days (at 7E11 mol/cm3)
      Half-Life =     35.356 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00708 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.592E+004
      Log Koc:  4.414 

 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 = 2.887 (BCF = 771.3)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      776.3  hours   (32.35 days)
    Half-Life from Model Lake :       8607  hours   (358.6 days)

 Removal In Wastewater Treatment:
    Total removal:              64.12  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.51  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.122           3.32         1000       
   Water     14.2            900          1000       
   Soil      70.3            1.8e+003     1000       
   Sediment  15.3            8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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