ChemSpider 2D Image | SC4857000 | C7H12O

SC4857000

  • Molecular FormulaC7H12O
  • Average mass112.170 Da
  • Monoisotopic mass112.088814 Da
  • ChemSpider ID21279

More details:






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

(1-Ethyl-1-hydroxypropyl)acetylene
1-Pentyn-3-ol, 3-ethyl- [ACD/Index Name]
228-512-1 [EINECS]
3-Ethyl-1-pentin-3-ol [German] [ACD/IUPAC Name]
3-Ethyl-1-pentyn-3-ol [ACD/IUPAC Name]
3-Éthyl-1-pentyn-3-ol [French] [ACD/IUPAC Name]
3-Ethylpent-1-yn-3-ol
6285-06-9 [RN]
MFCD00014392 [MDL number]
SC4857000
More...

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

04650_FLUKA [DBID]
AI3-23405 [DBID]
BRN 1740944 [DBID]
NSC 5588 [DBID]
NSC5588 [DBID]
ZINC01687027 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 137.1±8.0 °C at 760 mmHg
Vapour Pressure: 3.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 43.6±6.0 kJ/mol
Flash Point: 37.8±8.2 °C
Index of Refraction: 1.452
Molar Refractivity: 33.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.28
ACD/KOC (pH 5.5): 114.56
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.28
ACD/KOC (pH 7.4): 114.56
Polar Surface Area: 20 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 125.4±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  149.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  138 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.073e+004
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10979 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.872E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -4.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5102
   Biowin2 (Non-Linear Model)     :   0.4238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7392  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5325  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5457
   Biowin6 (MITI Non-Linear Model):   0.6420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3947
 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):  317 Pa (2.38 mm Hg)
  Log Koa (Koawin est  ): 5.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-009 
       Octanol/air (Koa) model:  8.83E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.41E-007 
       Mackay model           :  7.56E-007 
       Octanol/air (Koa) model:  7.06E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5730 E-12 cm3/molecule-sec
      Half-Life =     0.734 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.808 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 5.49E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.53
      Log Koc:  1.062 

 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 = 0.402 (BCF = 2.525)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      339.9  hours   (14.16 days)
    Half-Life from Model Lake :       3797  hours   (158.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.11            17.6         1000       
   Water     42.6            900          1000       
   Soil      56.2            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 659 hr




                    

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