ChemSpider 2D Image | Cimaterol | C12H17N3O

Cimaterol

  • Molecular FormulaC12H17N3O
  • Average mass219.283 Da
  • Monoisotopic mass219.137161 Da
  • ChemSpider ID2653

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Featured data source



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

(±)-2-Amino-5-[1-hydroxy-2-[(1-methylethyl)amino]ethyl]benzonitrile
(±)-5-[1-Hydroxy-2-(isopropylamino)ethyl]anthranilonitrile
1-(4-Amino-3-cyanophenyl)-2-isopropylaminoethanol
2-Amino-5-[1-hydroxy-2-(isopropylamino)ethyl]benzonitril [German] [ACD/IUPAC Name]
2-Amino-5-[1-hydroxy-2-(isopropylamino)ethyl]benzonitrile [ACD/IUPAC Name]
2-Amino-5-[1-hydroxy-2-(isopropylamino)éthyl]benzonitrile [French] [ACD/IUPAC Name]
2-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile
54239-37-1 [RN]
ab a 663
Benzonitrile, 2-amino-5-[1-hydroxy-2-[(1-methylethyl)amino]ethyl]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AC 263780 [DBID]
CL 263780 [DBID]
Bio1_000410 [DBID]
Bio1_000899 [DBID]
Bio1_001388 [DBID]
Bio2_000302 [DBID]
Bio2_000782 [DBID]
D03502 [DBID]
KBio2_000302 [DBID]
KBio2_002870 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 436.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 217.8±28.7 °C
Index of Refraction: 1.573
Molar Refractivity: 63.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.77
ACD/LogD (pH 5.5): -2.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 82 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 54.3±5.0 dyne/cm
Molar Volume: 191.8±5.0 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) =  0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45E-008  (Modified Grain method)
    Subcooled liquid VP: 6.52E-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):  9.569e+004
       log Kow used: 0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2214e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Aromatic Amines
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.342E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (KowWin est)
  Log Kaw used:  -13.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0290
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6817  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5305  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1826
   Biowin6 (MITI Non-Linear Model):   0.0437
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3161
 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):  8.69E-005 Pa (6.52E-007 mm Hg)
  Log Koa (Koawin est  ): 14.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0345 
       Octanol/air (Koa) model:  34.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.555 
       Mackay model           :  0.734 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.4251 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.040 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.644 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.23
      Log Koc:  1.366 

 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: 0.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.212E+012  hours   (9.216E+010 days)
    Half-Life from Model Lake : 2.413E+013  hours   (1.005E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.32e-008       2.08         1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 993 hr




                    

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