ChemSpider 2D Image | 1,7-dichloroheptane | C7H14Cl2

1,7-dichloroheptane

  • Molecular FormulaC7H14Cl2
  • Average mass169.092 Da
  • Monoisotopic mass168.047256 Da
  • ChemSpider ID63157

More details:

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

1,7-Dichlorheptan [German] [ACD/IUPAC Name]
1,7-dichloroheptane [ACD/IUPAC Name]
1,7-Dichloroheptane [French] [ACD/IUPAC Name]
821-76-1 [RN]
Heptane, 1,7-dichloro- [ACD/Index Name]
"1,7-DICHLOROHEPTANE"
[821-76-1] [RN]
1,7-Dichloro-n-heptane
764-11-4 [RN]
MFCD00049144
More...

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

NSC 18516 [DBID]
NSC18516 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 220.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 83.1±22.4 °C
Index of Refraction: 1.442
Molar Refractivity: 44.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 557.84
ACD/KOC (pH 5.5): 3217.78
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 557.84
ACD/KOC (pH 7.4): 3217.78
Polar Surface Area: 0 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 166.9±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.191  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  13.55
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.926 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-002  atm-m3/mole
   Group Method:   1.09E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.136E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  0.311  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4443
   Biowin2 (Non-Linear Model)     :   0.0432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4791  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4026  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5572
   Biowin6 (MITI Non-Linear Model):   0.3480
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9887
 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):  23.5 Pa (0.176 mm Hg)
  Log Koa (Koawin est  ): 3.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E-007 
       Octanol/air (Koa) model:  2.34E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.62E-006 
       Mackay model           :  1.02E-005 
       Octanol/air (Koa) model:  1.87E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9394 E-12 cm3/molecule-sec
      Half-Life =     1.801 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.42E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  934.6
      Log Koc:  2.971 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.198E-013  L/mol-sec
  Kb Half-Life at pH 8: 9.994E+010  years  
  Kb Half-Life at pH 7: 9.994E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.601 (BCF = 39.91)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  0.00109 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.025  hours
    Half-Life from Model Lake :      131.1  hours   (5.464 days)

 Removal In Wastewater Treatment:
    Total removal:              58.09  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    39.81  percent
    Total to Air:               17.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.1             43.2         1000       
   Water     9.11            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  4.22            8.1e+003     0          
     Persistence Time: 963 hr

Click to predict properties on the Chemicalize site


Advertisement