ChemSpider 2D Image | (2S,3R)-3-Heptyl-2-oxiranecarbaldehyde | C10H18O2

(2S,3R)-3-Heptyl-2-oxiranecarbaldehyde

  • Molecular FormulaC10H18O2
  • Average mass170.249 Da
  • Monoisotopic mass170.130676 Da
  • ChemSpider ID4934667
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S,3R)-3-Heptyl-2-oxirancarbaldehyd [German] [ACD/IUPAC Name]
(2S,3R)-3-Heptyl-2-oxiranecarbaldehyde [ACD/IUPAC Name]
(2S,3R)-3-Heptyl-2-oxiranecarbaldéhyde [French] [ACD/IUPAC Name]
2-Oxiranecarboxaldehyde, 3-heptyl-, (2S,3R)- [ACD/Index Name]
102369-06-2 [RN]
2,3-EPOXYDECANAL
trans-2,3-epoxydecanal

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

UNII-5DKD54LEI5 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 242.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.9±3.0 kJ/mol
Flash Point: 91.1±13.9 °C
Index of Refraction: 1.496
Molar Refractivity: 49.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 64.10
ACD/KOC (pH 5.5): 683.82
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 64.10
ACD/KOC (pH 7.4): 683.82
Polar Surface Area: 30 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 171.0±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0527  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  103.5
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1822.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Epoxides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.141E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -3.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7122
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1349  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0581  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9403
   Biowin6 (MITI Non-Linear Model):   0.9299
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5389
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.71 Pa (0.0503 mm Hg)
  Log Koa (Koawin est  ): 6.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.47E-007 
       Octanol/air (Koa) model:  1.87E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.62E-005 
       Mackay model           :  3.58E-005 
       Octanol/air (Koa) model:  0.00015 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.4950 E-12 cm3/molecule-sec
      Half-Life =     0.351 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.209 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.6E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.32
      Log Koc:  1.286 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  9.708E-006  L/mol-sec
  Ka Half-Life at pH 7: 2.262E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.800 (BCF = 63.11)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      135.4  hours   (5.64 days)
    Half-Life from Model Lake :       1586  hours   (66.08 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.31  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.791           8.42         1000       
   Water     24.6            360          1000       
   Soil      73.9            720          1000       
   Sediment  0.664           3.24e+003    0          
     Persistence Time: 462 hr




                    

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