Found 2538 results

Search term: DATA_SOURCE in ('Prous Science Drugs of the Future')
ChemSpider 2D Image | IpA | C11H11NO2

IpA

  • Molecular FormulaC11H11NO2
  • Average mass189.210 Da
  • Monoisotopic mass189.078979 Da
  • ChemSpider ID3613

More details:

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

1H-Indole-3-propanoic acid [ACD/Index Name]
212-600-1 [EINECS]
3-(1H-Indol-3-yl)propanoic acid [ACD/IUPAC Name]
3-(1H-Indol-3-yl)propansäure [German] [ACD/IUPAC Name]
3-(1H-Indol-3-yl)propionic acid
3-(3-Indolyl)propanoic acid
3-(3-INDOLYL)PROPIONIC ACID
3-Indolepropionic acid
830-96-6 [RN]
Acide 3-(1H-indol-3-yl)propanoïque [French] [ACD/IUPAC Name]
More...

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

JF49U1Q7KN [DBID]
MFCD00005660 [DBID]
NSC 3252 [DBID]
NSC 47831 [DBID]
220027_ALDRICH [DBID]
45534_RIEDEL [DBID]
57400_FLUKA [DBID]
57410_FLUKA [DBID]
830-96-6 , 87-51-4 [DBID]
AI3-17433 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 417.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 206.4±21.8 °C
Index of Refraction: 1.667
Molar Refractivity: 54.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 3.38
ACD/KOC (pH 5.5): 49.55
ACD/LogD (pH 7.4): -0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 53 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 61.8±3.0 dyne/cm
Molar Volume: 145.8±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) =  2.35
    Log Kow (Exper. database match) =  1.75
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-006  (Modified Grain method)
    MP  (exp database):  134-135 deg C
    Subcooled liquid VP: 3.35E-005 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):  3944
       log Kow used: 1.75 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  724.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.65E-012  atm-m3/mole
   Group Method:   3.22E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.704E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (exp database)
  Log Kaw used:  -9.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7848
   Biowin2 (Non-Linear Model)     :   0.8238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0708  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8918  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3652
   Biowin6 (MITI Non-Linear Model):   0.2898
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4499
 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):  0.00447 Pa (3.35E-005 mm Hg)
  Log Koa (Koawin est  ): 11.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000672 
       Octanol/air (Koa) model:  0.035 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0237 
       Mackay model           :  0.051 
       Octanol/air (Koa) model:  0.737 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.5304 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
   Fraction sorbed to airborne particulates (phi): 0.0373 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  296.8
      Log Koc:  2.472 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.75 (expkow database)

 Volatilization from Water:
    Henry LC:  3.22E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.501E+008  hours   (1.042E+007 days)
    Half-Life from Model Lake : 2.729E+009  hours   (1.137E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       6.6e-005        1.27         1000       
   Water     25.8            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.0722          3.24e+003    0          
     Persistence Time: 681 hr

Click to predict properties on the Chemicalize site


Advertisement