ChemSpider 2D Image | 2-Butyl-2-ethyl-1,3-propanediol | C9H20O2

2-Butyl-2-ethyl-1,3-propanediol

  • Molecular FormulaC9H20O2
  • Average mass160.254 Da
  • Monoisotopic mass160.146332 Da
  • ChemSpider ID54997

More details:






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

2-Butyl-2-ethyl-1,3-propanediol [ACD/IUPAC Name]
1,3-Propanediol, 2-butyl-2-ethyl- [ACD/Index Name]
115-84-4 [RN]
204-111-7 [EINECS]
2-Butyl-2-ethyl-1,3-propandiol [German] [ACD/IUPAC Name]
2-Butyl-2-éthyl-1,3-propanediol [French] [ACD/IUPAC Name]
2-Butyl-2-ethylpropane-1,3-diol
2-Ethyl-2-butyl-1,3-propanediol
3,3-Bis(hydroxymethyl)heptane
4-01-00-02611 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

61P3KJ8K4Y [DBID]
UNII-61P3KJ8K4Y [DBID]
142476_ALDRICH [DBID]
AI3-03775 [DBID]
BRN 1737392 [DBID]
Caswell No. 129 [DBID]
EPA Pesticide Chemical Code 041003 [DBID]
LS-120206 [DBID]
NSC 406603 [DBID]
NSC406603 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 262.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 58.0±6.0 kJ/mol
Flash Point: 110.8±13.0 °C
Index of Refraction: 1.456
Molar Refractivity: 46.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.60
ACD/KOC (pH 5.5): 282.03
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.60
ACD/KOC (pH 7.4): 282.03
Polar Surface Area: 40 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 172.2±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000605  (Modified Grain method)
    MP  (exp database):  43.8 deg C
    BP  (exp database):  262 deg C
    VP  (exp database):  1.00E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000153 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1042
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16387 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.50E-007  atm-m3/mole
   Group Method:   7.56E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.224E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -4.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9132
   Biowin2 (Non-Linear Model)     :   0.9564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2512  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9911  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9226
   Biowin6 (MITI Non-Linear Model):   0.9489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4464
 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):  0.0204 Pa (0.000153 mm Hg)
  Log Koa (Koawin est  ): 6.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000147 
       Octanol/air (Koa) model:  8.53E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00528 
       Mackay model           :  0.0116 
       Octanol/air (Koa) model:  6.82E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7800 E-12 cm3/molecule-sec
      Half-Life =     0.776 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.314 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00846 (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 = 0.938 (BCF = 8.665)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  9.5E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      781.5  hours   (32.56 days)
    Half-Life from Model Lake :       8631  hours   (359.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.39            18.6         1000       
   Water     30.1            208          1000       
   Soil      67.4            416          1000       
   Sediment  0.11            1.87e+003    0          
     Persistence Time: 281 hr




                    

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