ChemSpider 2D Image | 2-Chloro(~2~H_7_)propane | C3D7Cl

2-Chloro(2H7)propane

  • Molecular FormulaC3D7Cl
  • Average mass85.584 Da
  • Monoisotopic mass85.067566 Da
  • ChemSpider ID17344939
  • Non-standard isotope - Non-standard isotope


More details:






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

2-Chlor(2H7)propan [German] [ACD/IUPAC Name]
2-Chloro(2H7)propane [ACD/IUPAC Name]
2-Chloro(2H7)propane [French] [ACD/IUPAC Name]
Propane-1,1,1,2,3,3,3-d7, 2-chloro- [ACD/Index Name]
2-CHLOROPROPANE (1,1,1,2,3,3,3-D7)
2-Chloropropane-d7
55956-02-0 [RN]
Isopropyl chloride [Wiki]
ISOPROPYLCHLORIDE (1,1,1,2,3,3,3-D7)

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

588156_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 37.3±8.0 °C at 760 mmHg
Vapour Pressure: 488.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.0±3.0 kJ/mol
Flash Point: -35.0±0.0 °C
Index of Refraction: 1.379
Molar Refractivity: 20.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.88
ACD/KOC (pH 5.5): 295.78
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.88
ACD/KOC (pH 7.4): 295.78
Polar Surface Area: 0 Å2
Polarizability: 8.2±0.5 10-24cm3
Surface Tension: 18.9±3.0 dyne/cm
Molar Volume: 89.8±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) =  2.00
    Log Kow (Exper. database match) =  1.90
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  33.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -114.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  509  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -117.2 deg C
    BP  (exp database):  35.7 deg C
    VP  (exp database):  5.15E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3138
       log Kow used: 1.90 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3100 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4853.5 mg/L
    Wat Sol (Exper. database match) =  3100.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-002  atm-m3/mole
   Group Method:   1.47E-002  atm-m3/mole
   Exper Database: 1.75E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.676E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (exp database)
  Log Kaw used:  -0.145  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5988
   Biowin2 (Non-Linear Model)     :   0.5101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8524  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6338  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4297
   Biowin6 (MITI Non-Linear Model):   0.3913
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4964
 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):  6.87E+004 Pa (515 mm Hg)
  Log Koa (Koawin est  ): 2.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.37E-011 
       Octanol/air (Koa) model:  2.72E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.58E-009 
       Mackay model           :  3.5E-009 
       Octanol/air (Koa) model:  2.18E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8351 E-12 cm3/molecule-sec
      Half-Life =    12.808 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.54E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.04
      Log Koc:  1.545 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.496E-012  L/mol-sec
  Kb Half-Life at pH 8: 2.313E+009  years  
  Kb Half-Life at pH 7: 2.313E+010  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.763 (BCF = 5.794)
       log Kow used: 1.90 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0175 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      0.934  hours   (56.04 min)
    Half-Life from Model Lake :       84.5  hours   (3.521 days)

 Removal In Wastewater Treatment:
    Total removal:              87.25  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.65  percent
    Total to Air:               86.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       48.9            279          1000       
   Water     46.7            360          1000       
   Soil      4.23            720          1000       
   Sediment  0.149           3.24e+003    0          
     Persistence Time: 133 hr




                    

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