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Search term: WBXFMDZISMIHHR-UHFFFAOYAH
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Inherent Properties, Identifiers and References
ChemSpider ID: 141320
Empirical Formula: C9H16O4
Molecular Weight: 188.2209
Nominal Mass: 188 Da
Average Mass: 188.2209 Da
Monoisotopic Mass: 188.104859 Da
Systematic Name: 2-[3-(1,3-dioxolan-2-yl)propyl]-1,3-dioxolane
SMILES: O1CCOC1CCCC2OCCO2
InChI: InChI=1/C9H16O4/c1(2-8-10-4-5-11-8)3-9-12-6-7-13-9/h8-9H,1-7H2
InChIKey: WBXFMDZISMIHHR-UHFFFAOYAH
Std. InChI: InChI=1S/C9H16O4/c1(2-8-10-4-5-11-8)3-9-12-6-7-13-9/h8-9H,1-7H2
Std. InChIKey: WBXFMDZISMIHHR-UHFFFAOYSA-N
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Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

1,3-dioxo​lane, 2,2​'-(1,3-pr​opanediyl​)bis-

2,2'-Prop​ane-1,3-d​iylbis(1,​3-dioxola​ne)

2,2'-Trim​ethyleneb​is-1,3-di​oxolane

2-[3-(1,3​-Dioxolan​-2-yl)pro​pyl]-1,3-​dioxolane

1,3-Dioxo​lane, tri​methylene​bis- (8CI)

2,2'-(1,3​-Propaned​iyl)bis-1​,3-dioxol​ane

2,2'-Trim​ethyleneb​is(1,3-di​oxolane)

6543-04-0 [RN]

Bis-1,3-(​2-dioxola​nyl)-prop​ane

Glutarald​ehyde, cy​clic bis(​ethylene ​acetal)

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(Details...) ACD/Labs Predicted Properties
ACD/LogP: -0.69 # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): -0.69 ACD/LogD (pH 7.4): -0.69
ACD/BCF (pH 5.5): 1 ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 10.04 ACD/KOC (pH 7.4): 10.04
#H bond acceptors: 4 #H bond donors: 0
#Freely Rotating Bonds: 4 Polar Surface Area: 36.92 Å2
Index of Refraction: 1.449 Molar Refractivity: 46.06 cm3
Molar Volume: 171.7 cm3 Polarizability: 18.26 10-24cm3
Surface Tension: 41.1 dyne/cm Density: 1.096 g/cm3
Flash Point: 112.5 °C Enthalpy of Vaporization: 48.25 kJ/mol
Boiling Point: 264.8 °C at 760 mmHg Vapour Pressure: 0.0155 mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0219  (Modified Grain method)
    Subcooled liquid VP: 0.0307 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.422e+004
       log Kow used: 0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3794e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-009  atm-m3/mole
   Group Method:   2.18E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.239E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.37  (KowWin est)
  Log Kaw used:  -6.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7315
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7485  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5372  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4101
   Biowin6 (MITI Non-Linear Model):   0.2041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5161
 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):  4.09 Pa (0.0307 mm Hg)
  Log Koa (Koawin est  ): 7.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.33E-007 
       Octanol/air (Koa) model:  3.37E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.65E-005 
       Mackay model           :  5.86E-005 
       Octanol/air (Koa) model:  0.000269 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3580 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.848 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.26E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.922E+005  hours   (8007 days)
    Half-Life from Model Lake : 2.097E+006  hours   (8.735E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0527          7.69         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0895          8.1e+003     0          
     Persistence Time: 936 hr