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ChemSpider 2D Image | 2-Isopropyl-6-propylphenol | C12H18O

2-Isopropyl-6-propylphenol

  • Molecular FormulaC12H18O
  • Average mass178.271 Da
  • Monoisotopic mass178.135757 Da
  • ChemSpider ID2319328

More details:






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

2-(propan-2-yl)-6-propylphenol
2-Isopropyl-6-propylphenol [ACD/IUPAC Name]
2-Isopropyl-6-propylphenol [German] [ACD/IUPAC Name]
2-Isopropyl-6-propylphénol [French] [ACD/IUPAC Name]
74663-48-2 [RN]
Phenol, 2-(1-methylethyl)-6-propyl- [ACD/Index Name]
[74663-48-2]
2-(1-Methylethyl)-6-propyl
2-(1-Methylethyl)-6-propyl phenol
2-(1-Methylethyl)-6-propylphenol
More...

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

35A3U7I116 [DBID]
BRN 4383251 [DBID]
CCRIS 4693 [DBID]
UNII:35A3U7I116 [DBID]
UNII-35A3U7I116 [DBID]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-26617]
    • Safety:

      20/21/22 Novochemy [NC-26617]
      20/21/36/37/39 Novochemy [NC-26617]
      GHS07; GHS09 Novochemy [NC-26617]
      H332; H403 Novochemy [NC-26617]
      P332+P313; P305+P351+P338 Novochemy [NC-26617]
      R52/53 Novochemy [NC-26617]
      Warning Novochemy [NC-26617]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 254.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 115.3±7.2 °C
Index of Refraction: 1.515
Molar Refractivity: 56.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 298.61
ACD/KOC (pH 5.5): 2057.22
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 298.53
ACD/KOC (pH 7.4): 2056.72
Polar Surface Area: 20 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 187.3±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00161  (Modified Grain method)
    Subcooled liquid VP: 0.00334 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):  30.74
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92.105 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-006  atm-m3/mole
   Group Method:   3.54E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.229E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -4.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8878
   Biowin2 (Non-Linear Model)     :   0.9269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7119  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4932  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2558
   Biowin6 (MITI Non-Linear Model):   0.2411
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2146
 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):  0.445 Pa (0.00334 mm Hg)
  Log Koa (Koawin est  ): 8.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.74E-006 
       Octanol/air (Koa) model:  8.95E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000243 
       Mackay model           :  0.000539 
       Octanol/air (Koa) model:  0.00711 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.7402 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.388 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000391 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7961
      Log Koc:  3.901 

 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 = 2.764 (BCF = 580.4)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      222.2  hours   (9.258 days)
    Half-Life from Model Lake :       2536  hours   (105.7 days)

 Removal In Wastewater Treatment:
    Total removal:              56.08  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.48  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.184           4.78         1000       
   Water     15.1            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  11.3            8.1e+003     0          
     Persistence Time: 1.18e+003 hr




                    

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