ChemSpider 2D Image | 1,2-Dimethoxy-3-isopropylbenzene | C11H16O2

1,2-Dimethoxy-3-isopropylbenzene

  • Molecular FormulaC11H16O2
  • Average mass180.243 Da
  • Monoisotopic mass180.115036 Da
  • ChemSpider ID4326019

More details:






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

1,2-Dimethoxy-3-isopropylbenzene
1-Isopropyl-2,3-dimethoxybenzene [ACD/IUPAC Name]
1-Isopropyl-2,3-diméthoxybenzène [French] [ACD/IUPAC Name]
1-Isopropyl-2,3-dimethoxybenzol [German] [ACD/IUPAC Name]
71720-27-9 [RN]
Benzene, 1,2-dimethoxy-3-(1-methylethyl)- [ACD/Index Name]
MFCD02684898 [MDL number]
[71720-27-9]
1,2-dimethoxy-3-(1-methylethyl)-Benzene
1,2-dimethoxy-3-(propan-2-yl)benzene
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 241.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 83.4±24.9 °C
Index of Refraction: 1.486
Molar Refractivity: 53.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.70
ACD/KOC (pH 5.5): 703.57
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.70
ACD/KOC (pH 7.4): 703.57
Polar Surface Area: 18 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 187.5±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0507  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  125.1
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.839 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-005  atm-m3/mole
   Group Method:   8.10E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.612E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -2.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9802
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6098  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6734  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5829
   Biowin6 (MITI Non-Linear Model):   0.6611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5062
 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):  6.45 Pa (0.0484 mm Hg)
  Log Koa (Koawin est  ): 5.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.65E-007 
       Octanol/air (Koa) model:  2.01E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.68E-005 
       Mackay model           :  3.72E-005 
       Octanol/air (Koa) model:  1.61E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.0644 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.7E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  431.5
      Log Koc:  2.635 

 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 = 1.682 (BCF = 48.13)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  0.0081 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.467  hours
    Half-Life from Model Lake :      128.6  hours   (5.357 days)

 Removal In Wastewater Treatment:
    Total removal:              76.76  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     3.85  percent
    Total to Air:               72.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.96            5.34         1000       
   Water     40.6            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  1.13            8.1e+003     0          
     Persistence Time: 197 hr




                    

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