ChemSpider 2D Image | RG5275000 | C10H17Cl

RG5275000

  • Molecular FormulaC10H17Cl
  • Average mass172.695 Da
  • Monoisotopic mass172.101883 Da
  • ChemSpider ID4899548

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-Chlor-3,7-dimethyl-2,6-octadien [German] [ACD/IUPAC Name]
(2E)-1-Chloro-3,7-dimethyl-2,6-octadiene [ACD/IUPAC Name]
(2E)-1-Chloro-3,7-diméthyl-2,6-octadiène [French] [ACD/IUPAC Name]
(2E)-1-Chloro-3,7-dimethylocta-2,6-diene
(E)-1-Chloro-3,7-dimethyl-2,6-octadiene
(E)-1-Chloro-3,7-dimethyl-octa-2,6-; diene
(E)-1-Chloro-3,7-dimethylocta-2,6-diene
1-chloro-3,7-dimethylocta-2,6-diene
2,6-Octadiene, 1-chloro-3,7-dimethyl- [ACD/Index Name]
2,6-Octadiene, 1-chloro-3,7-dimethyl-, (2E)- [ACD/Index Name]
More...

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

MFCD00000983 [DBID]
302791_ALDRICH [DBID]
PubChem Substance ID 24856928 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 227.2±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.5±3.0 kJ/mol
Flash Point: 90.0±0.0 °C
Index of Refraction: 1.465
Molar Refractivity: 53.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 1434.81
ACD/KOC (pH 5.5): 6327.50
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1434.81
ACD/KOC (pH 7.4): 6327.50
Polar Surface Area: 0 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 191.8±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.13  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.212
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.657 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 :   3.58E-001  atm-m3/mole
   Group Method:   2.08E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.335E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  1.165  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5539
   Biowin2 (Non-Linear Model)     :   0.2148
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6443  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4980  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3613
   Biowin6 (MITI Non-Linear Model):   0.1551
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5136
 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):  16.1 Pa (0.121 mm Hg)
  Log Koa (Koawin est  ): 4.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-007 
       Octanol/air (Koa) model:  2.6E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.72E-006 
       Mackay model           :  1.49E-005 
       Octanol/air (Koa) model:  2.08E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.0046 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.823 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    49.654373 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     33.234 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.08E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2340
      Log Koc:  3.369 

 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 = 3.295 (BCF = 1974)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.0208 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.378  hours
    Half-Life from Model Lake :      125.2  hours   (5.218 days)

 Removal In Wastewater Treatment:
    Total removal:              94.09  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    62.08  percent
    Total to Air:               31.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0297          0.414        1000       
   Water     6.97            900          1000       
   Soil      69.1            1.8e+003     1000       
   Sediment  23.9            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

Click to predict properties on the Chemicalize site


Advertisement