ChemSpider 2D Image | 4-Isopropylresorcinol | C9H12O2

4-Isopropylresorcinol

  • Molecular FormulaC9H12O2
  • Average mass152.190 Da
  • Monoisotopic mass152.083725 Da
  • ChemSpider ID81369

More details:






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

1,3-Benzenediol, 4-(1-methylethyl)- [ACD/Index Name]
23504-03-2 [RN]
245-703-5 [EINECS]
4-Isopropyl-1,3-benzenediol [ACD/IUPAC Name]
4-Isopropyl-1,3-benzènediol [French] [ACD/IUPAC Name]
4-Isopropyl-1,3-benzoldiol [German] [ACD/IUPAC Name]
4-Isopropylbenzene-1,3-diol
4-Isopropylresorcinol
"4-ISOPROPYLBENZENE-1,3-DIOL"
[23504-03-2] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 278.1±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.8±3.0 kJ/mol
    Flash Point: 133.8±13.6 °C
    Index of Refraction: 1.562
    Molar Refractivity: 44.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.10
    ACD/LogD (pH 5.5): 2.02
    ACD/BCF (pH 5.5): 20.25
    ACD/KOC (pH 5.5): 299.77
    ACD/LogD (pH 7.4): 2.02
    ACD/BCF (pH 7.4): 20.18
    ACD/KOC (pH 7.4): 298.69
    Polar Surface Area: 40 Å2
    Polarizability: 17.5±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 136.4±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) =  2.49
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  271.47  (Adapted Stein & Brown method)
        Melting Pt (deg C):  71.86  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000511  (Modified Grain method)
        Subcooled liquid VP: 0.00141 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):  2114
           log Kow used: 2.49 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  18064 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.13E-010  atm-m3/mole
       Group Method:   1.86E-010  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  4.840E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.49  (KowWin est)
      Log Kaw used:  -8.335  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.825
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9614
       Biowin2 (Non-Linear Model)     :   0.9624
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9008  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6390  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4035
       Biowin6 (MITI Non-Linear Model):   0.4429
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4707
     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):  0.188 Pa (0.00141 mm Hg)
      Log Koa (Koawin est  ): 10.825
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.6E-005 
           Octanol/air (Koa) model:  0.0164 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000576 
           Mackay model           :  0.00127 
           Octanol/air (Koa) model:  0.568 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 202.5546 E-12 cm3/molecule-sec
          Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.634 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.000926 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2188
          Log Koc:  3.340 
    
     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 = 1.216 (BCF = 16.45)
           log Kow used: 2.49 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.86E-010 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 3.883E+006  hours   (1.618E+005 days)
        Half-Life from Model Lake : 4.236E+007  hours   (1.765E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.07  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.97  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       0.00329         1.27         1000       
       Water     18.9            360          1000       
       Soil      80.9            720          1000       
       Sediment  0.13            3.24e+003    0          
         Persistence Time: 740 hr
    
    
    
    
                        

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