ChemSpider 2D Image | 7-Chloronorbornadiene | C7H7Cl

7-Chloronorbornadiene

  • Molecular FormulaC7H7Cl
  • Average mass126.584 Da
  • Monoisotopic mass126.023628 Da
  • ChemSpider ID120812

More details:






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

1609-39-8 [RN]
7-Chlorbicyclo[2.2.1]hepta-2,5-dien [German] [ACD/IUPAC Name]
7-Chlorobicyclo[2.2.1]hepta-2,5-diene [ACD/IUPAC Name]
7-Chlorobicyclo[2.2.1]hepta-2,5-diène [French] [ACD/IUPAC Name]
7-Chloronorbornadiene
7-Norbornadienyl Chloride
Bicyclo[2.2.1]hepta-2,5-diene, 7-chloro- [ACD/Index Name]
7-Norbornadadienyl chloride
MFCD00082302

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

NSC249208 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 178.8±9.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.8±3.0 kJ/mol
Flash Point: 44.3±4.5 °C
Index of Refraction: 1.569
Molar Refractivity: 35.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 56.12
ACD/KOC (pH 5.5): 621.79
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 56.12
ACD/KOC (pH 7.4): 621.79
Polar Surface Area: 0 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 34.8±5.0 dyne/cm
Molar Volume: 106.7±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  154.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -34.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  373.4
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.445E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -0.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5759
   Biowin2 (Non-Linear Model)     :   0.3449
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7463  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5645  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3987
   Biowin6 (MITI Non-Linear Model):   0.1148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6457
 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):  395 Pa (2.96 mm Hg)
  Log Koa (Koawin est  ): 2.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6E-009 
       Octanol/air (Koa) model:  1.85E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.75E-007 
       Mackay model           :  6.08E-007 
       Octanol/air (Koa) model:  1.48E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.8290 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.128 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec
      Half-Life =     0.029 Days (at 7E11 mol/cm3)
      Half-Life =     41.256 Min
   Fraction sorbed to airborne particulates (phi): 4.41E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  484.2
      Log Koc:  2.685 

 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 = 1.468 (BCF = 29.38)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  0.0214 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.179  hours
    Half-Life from Model Lake :      107.2  hours   (4.467 days)

 Removal In Wastewater Treatment:
    Total removal:              89.40  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     2.04  percent
    Total to Air:               87.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.603           0.527        1000       
   Water     74              900          1000       
   Soil      24.2            1.8e+003     1000       
   Sediment  1.14            8.1e+003     0          
     Persistence Time: 106 hr




                    

Click to predict properties on the Chemicalize site






Advertisement