ChemSpider 2D Image | 1-(3,3-Diethoxy-2-methylpropyl)-4-isopropylbenzene | C17H28O2

1-(3,3-Diethoxy-2-methylpropyl)-4-isopropylbenzene

  • Molecular FormulaC17H28O2
  • Average mass264.403 Da
  • Monoisotopic mass264.208923 Da
  • ChemSpider ID22004

More details:

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

1-(3,3-DIETHOXY-2-METHYLPROPYL)-4-(1-METHYLETHYL)BENZENE
1-(3,3-Diethoxy-2-methylpropyl)-4-isopropylbenzene [ACD/IUPAC Name]
1-(3,3-Diéthoxy-2-méthylpropyl)-4-isopropylbenzène [French] [ACD/IUPAC Name]
1-(3,3-Diethoxy-2-methylpropyl)-4-isopropylbenzol [German] [ACD/IUPAC Name]
230-470-4 [EINECS]
7149-24-8 [RN]
Benzene, 1- (3,3-diethoxy-2-methylpropyl)-4-(1-methylethyl)-
Benzene, 1-(3,3-diethoxy-2-methylpropyl)-4-(1-methylethyl)- [ACD/Index Name]
1-(3,3-diethoxy-2-methylpropyl)-4-(isopropyl)benzene
3-07-00-01201 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 3287986 [DBID]
NSC 72021 [DBID]
NSC72021 [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: 339.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 111.8±26.0 °C
Index of Refraction: 1.482
Molar Refractivity: 81.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1153.93
ACD/KOC (pH 5.5): 5413.86
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1153.93
ACD/KOC (pH 7.4): 5413.86
Polar Surface Area: 18 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 284.8±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000439  (Modified Grain method)
    Subcooled liquid VP: 0.000894 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):  0.6116
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7733 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-005  atm-m3/mole
   Group Method:   1.14E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.497E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -2.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0363
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4478  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1046
   Biowin6 (MITI Non-Linear Model):   0.0189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9409
 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):  0.119 Pa (0.000894 mm Hg)
  Log Koa (Koawin est  ): 8.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.52E-005 
       Octanol/air (Koa) model:  3.5E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000908 
       Mackay model           :  0.00201 
       Octanol/air (Koa) model:  0.00279 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4364 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.839 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  836.1
      Log Koc:  2.922 

 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 = 3.364 (BCF = 2310)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      30.77  hours   (1.282 days)
    Half-Life from Model Lake :      472.1  hours   (19.67 days)

 Removal In Wastewater Treatment:
    Total removal:              84.85  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.95  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.234           7.68         1000       
   Water     8.67            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  35.8            8.1e+003     0          
     Persistence Time: 1.57e+003 hr

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