ChemSpider 2D Image | (2R,3R)-2,3-Dichloropentane | C5H10Cl2

(2R,3R)-2,3-Dichloropentane

  • Molecular FormulaC5H10Cl2
  • Average mass141.039 Da
  • Monoisotopic mass140.015961 Da
  • ChemSpider ID4936347
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2R,3R)-2,3-Dichloropentane [ACD/IUPAC Name]
(2R,3R)-2,3-Dichloropentane [French] [ACD/IUPAC Name]
(2R,3R)-2,3-Dichlorpentan [German] [ACD/IUPAC Name]
Pentane, 2,3-dichloro-, (2R,3R)- [ACD/Index Name]
Pentane, 2,3-dichloro-, threo

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

Density: 1.0±0.1 g/cm3
Boiling Point: 137.7±8.0 °C at 760 mmHg
Vapour Pressure: 8.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.0±3.0 kJ/mol
Flash Point: 35.9±14.6 °C
Index of Refraction: 1.431
Molar Refractivity: 34.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 74.64
ACD/KOC (pH 5.5): 762.61
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 74.64
ACD/KOC (pH 7.4): 762.61
Polar Surface Area: 0 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 25.6±3.0 dyne/cm
Molar Volume: 134.6±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  121.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -70.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -77.3 deg C
    BP  (exp database):  139 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  166.6
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  386.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-002  atm-m3/mole
   Group Method:   7.22E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.408E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  0.065  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4576
   Biowin2 (Non-Linear Model)     :   0.0630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5411  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2436
   Biowin6 (MITI Non-Linear Model):   0.0721
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3419
 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):  816 Pa (6.12 mm Hg)
  Log Koa (Koawin est  ): 3.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.68E-009 
       Octanol/air (Koa) model:  3.05E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.33E-007 
       Mackay model           :  2.94E-007 
       Octanol/air (Koa) model:  2.44E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1443 E-12 cm3/molecule-sec
      Half-Life =     9.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   112.166 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.13E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  206.4
      Log Koc:  2.315 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.014E-008  L/mol-sec
  Kb Half-Life at pH 8: 2.166E+006  years  
  Kb Half-Life at pH 7: 2.166E+007  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.732 (BCF = 53.9)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.000722 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.175  hours
    Half-Life from Model Lake :      123.3  hours   (5.138 days)

 Removal In Wastewater Treatment:
    Total removal:              28.61  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     6.30  percent
    Total to Air:               22.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.79            224          1000       
   Water     13.8            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  0.451           8.1e+003     0          
     Persistence Time: 696 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form