ChemSpider 2D Image | MFCD01730120 | C10H20O2

MFCD01730120

  • Molecular FormulaC10H20O2
  • Average mass172.265 Da
  • Monoisotopic mass172.146332 Da
  • ChemSpider ID19175

More details:






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

1,3-Dioxolane, 2-hexyl-4-methyl- [ACD/Index Name]
224-413-2 [EINECS]
2-Hexyl-4-methyl-1,3-dioxolan [German] [ACD/IUPAC Name]
2-Hexyl-4-methyl-1,3-dioxolane [ACD/IUPAC Name]
2-Hexyl-4-méthyl-1,3-dioxolane [French] [ACD/IUPAC Name]
4351-10-4 [RN]
HEPTANAL PROPYLENEGLYCOL ACETAL
MFCD01730120
04/10/4351
2-Hexyl-4-methyl-1,3-dioxolan
More...

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

UNII:XZS283GZWC [DBID]
XZS283GZWC [DBID]
AI3-05026 [DBID]
BRN 0105323 [DBID]
NSC 406654 [DBID]
NSC 6566 [DBID]
NSC406654 [DBID]
NSC6566 [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: 205.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.4±3.0 kJ/mol
Flash Point: 74.2±12.3 °C
Index of Refraction: 1.424
Molar Refractivity: 49.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 184.62
ACD/KOC (pH 5.5): 1458.18
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 184.62
ACD/KOC (pH 7.4): 1458.18
Polar Surface Area: 18 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 194.4±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.224  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  169.9
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  374.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-004  atm-m3/mole
   Group Method:   7.56E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.988E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -2.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0792
   Biowin2 (Non-Linear Model)     :   0.0115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0995  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8488  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4951
   Biowin6 (MITI Non-Linear Model):   0.3780
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0665
 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):  27.9 Pa (0.209 mm Hg)
  Log Koa (Koawin est  ): 5.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E-007 
       Octanol/air (Koa) model:  3.54E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.89E-006 
       Mackay model           :  8.61E-006 
       Octanol/air (Koa) model:  2.83E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5257 E-12 cm3/molecule-sec
      Half-Life =     0.403 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.839 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.25E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.58
      Log Koc:  1.193 

 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 = 1.597 (BCF = 39.56)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  0.000162 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.083  hours
    Half-Life from Model Lake :      176.4  hours   (7.351 days)

 Removal In Wastewater Treatment:
    Total removal:              12.39  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  percent
    Total to Air:                7.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.32            9.68         1000       
   Water     21.4            360          1000       
   Soil      76.9            720          1000       
   Sediment  0.345           3.24e+003    0          
     Persistence Time: 408 hr




                    

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