ChemSpider 2D Image | 2,2-Dimethyl-7-[3-(3-phenylpropyl)-2-thienyl]heptanoic acid | C22H30O2S

2,2-Dimethyl-7-[3-(3-phenylpropyl)-2-thienyl]heptanoic acid

  • Molecular FormulaC22H30O2S
  • Average mass358.537 Da
  • Monoisotopic mass358.196655 Da
  • ChemSpider ID116936

More details:

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

2,2-Dimethyl-7-[3-(3-phenylpropyl)-2-thienyl]heptanoic acid [ACD/IUPAC Name]
2,2-Dimethyl-7-[3-(3-phenylpropyl)-2-thienyl]heptansäure [German] [ACD/IUPAC Name]
2,2-dimethyl-7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid
2-Thiopheneheptanoic acid, α,α-dimethyl-3-(3-phenylpropyl)- [ACD/Index Name]
Acide 2,2-diméthyl-7-[3-(3-phénylpropyl)-2-thiényl]heptanoïque [French] [ACD/IUPAC Name]
142422-79-5 [RN]
2,2-Dimethyl-7-(3-(3-phenylpropyl)-2-thienyl)heptanoic acid
2,2-Dimethyl-7-[3-(3-phenyl-propyl)-thiophen-2-yl]-heptanoic acid
2-Thiopheneheptanoic acid, α,α-dimethyl-3-(3-phenylpropyl)
2-THIOPHENEHEPTANOICACID, A,A-DIMETHYL-3-(3-PHENYLPROPYL)-

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

RP 66153 [DBID]
RP-66153 [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: 497.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 254.9±25.4 °C
Index of Refraction: 1.557
Molar Refractivity: 106.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.00
ACD/LogD (pH 5.5): 6.04
ACD/BCF (pH 5.5): 15276.23
ACD/KOC (pH 5.5): 21203.17
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 249.16
ACD/KOC (pH 7.4): 345.83
Polar Surface Area: 66 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 332.0±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) =  8.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-009  (Modified Grain method)
    Subcooled liquid VP: 1.18E-007 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):  0.001415
       log Kow used: 8.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016722 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid
       Thiophenes-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.468E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.18  (KowWin est)
  Log Kaw used:  -5.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7577
   Biowin2 (Non-Linear Model)     :   0.5909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3568  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3619  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0326
   Biowin6 (MITI Non-Linear Model):   0.0256
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1558
 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):  1.57E-005 Pa (1.18E-007 mm Hg)
  Log Koa (Koawin est  ): 14.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  33.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.873 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.0618 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.848 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.906 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.764E+005
      Log Koc:  5.246 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.046E+004  hours   (1686 days)
    Half-Life from Model Lake : 4.416E+005  hours   (1.84E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0603          5.7          1000       
   Water     1.83            900          1000       
   Soil      31.2            1.8e+003     1000       
   Sediment  66.9            8.1e+003     0          
     Persistence Time: 3.3e+003 hr

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