Found 2104 results

Search term: MF = 'C_{27}H_{32}N_{2}O_{4}S'
ChemSpider 2D Image | 3-{[3-Carbamoyl-4-(4-isopropylphenyl)-5-methyl-2-thienyl]carbamoyl}-7-isopropylidenebicyclo[2.2.1]heptane-2-carboxylic acid | C27H32N2O4S

3-{[3-Carbamoyl-4-(4-isopropylphenyl)-5-methyl-2-thienyl]carbamoyl}-7-isopropylidenebicyclo[2.2.1]heptane-2-carboxylic acid

  • Molecular FormulaC27H32N2O4S
  • Average mass480.619 Da
  • Monoisotopic mass480.208282 Da
  • ChemSpider ID3661394

More details:

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

3-{[3-Carbamoyl-4-(4-isopropylphenyl)-5-methyl-2-thienyl]carbamoyl}-7-isopropylidenbicyclo[2.2.1]heptan-2-carbonsäure [German] [ACD/IUPAC Name]
3-{[3-Carbamoyl-4-(4-isopropylphenyl)-5-methyl-2-thienyl]carbamoyl}-7-isopropylidenebicyclo[2.2.1]heptane-2-carboxylic acid [ACD/IUPAC Name]
Acide 3-{[3-carbamoyl-4-(4-isopropylphényl)-5-méthyl-2-thiényl]carbamoyl}-7-isopropylidènebicyclo[2.2.1]heptane-2-carboxylique [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptane-2-carboxylic acid, 3-[[[3-(aminocarbonyl)-5-methyl-4-[4-(1-methylethyl)phenyl]-2-thienyl]amino]carbonyl]-7-(1-methylethylidene)- [ACD/Index Name]
1005112-32-2 [RN]
2-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-3-carboxylic acid
3-({[3-(aminocarbonyl)-4-(4-isopropylphenyl)-5-methyl-2-thienyl]amino}carbonyl)-7-(1-methylethylidene)bicyclo[2.2.1]heptane-2-carboxylic acid
3-({3-carbamoyl-5-methyl-4-[4-(propan-2-yl)phenyl]thiophen-2-yl}carbamoyl)-7-(propan-2-ylidene)bicyclo[2.2.1]heptane-2-carboxylic acid
3-(N-{3-carbamoyl-5-methyl-4-[4-(methylethyl)phenyl](2-thienyl)}carbamoyl)-7-(methylethylidene)bicyclo[2.2.1]heptane-2-carboxylic acid
3-[(3-carbamoyl-5-methyl-4-p-cumenyl-2-thienyl)carbamoyl]-7-isopropylidene-norbornane-2-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41017650 [DBID]
MLS000705540 [DBID]
SMR000231305 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 628.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.8±3.0 kJ/mol
Flash Point: 334.1±31.5 °C
Index of Refraction: 1.631
Molar Refractivity: 134.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 243.92
ACD/KOC (pH 5.5): 729.04
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 4.20
ACD/KOC (pH 7.4): 12.54
Polar Surface Area: 138 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 377.7±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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  744.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-018  (Modified Grain method)
    Subcooled liquid VP: 1.07E-014 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):  0.005404
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.065727 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.17E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.880E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -15.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1211
   Biowin2 (Non-Linear Model)     :   0.9666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2435  (months      )
   Biowin4 (Primary Survey Model) :   3.8137  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1278
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3483
 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):  1.43E-012 Pa (1.07E-014 mm Hg)
  Log Koa (Koawin est  ): 21.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+006 
       Octanol/air (Koa) model:  1.01E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.1519 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.013E+004
      Log Koc:  4.603 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  8.17E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.571E+014  hours   (6.546E+012 days)
    Half-Life from Model Lake : 1.714E+015  hours   (7.141E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.90  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       0.00152         0.189        1000       
   Water     2.45            1.44e+003    1000       
   Soil      39.6            2.88e+003    1000       
   Sediment  57.9            1.3e+004     0          
     Persistence Time: 4.35e+003 hr

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