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Search term: KWGRBVOPPLSCSI-WCBMZHEXBE
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Inherent Properties, Identifiers and References
ChemSpider ID: 6761
Empirical Formula: C10H15NO
Molecular Weight: 165.2322
Nominal Mass: 165 Da
Average Mass: 165.2322 Da
Monoisotopic Mass: 165.115364 Da
Systematic Name: (1S,2S)-2-methylamino-1-phenyl-propan-1-ol
SMILES: O[C@@H](c1ccccc1)[C@@H](NC)C
InChI: InChI=1/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/​t8-,10+/m0/s1
InChIKey: KWGRBVOPPLSCSI-WCBMZHEXBE
Std. InChI: InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3​/t8-,10+/m0/s1
Std. InChIKey: KWGRBVOPPLSCSI-WCBMZHEXSA-N
(Details...) Wikipedia Article(s)
Pseudoephedrine (PSE) so͞oˌdō-ĭ-fĕdˈrĭn or so͞oˌdō-ĕfˈĭ-drēnˌ">so͞oˌdō-ĭ-fĕdˈrĭn or so͞oˌdō-ĕfˈĭ-drēnˌ is a sympathomimetic drug of the phenethylamine and amphetamine chemical classes used as a nasal/sinus decongestant and stimulant or wakefulness-promoting agent. The salts pseudoephedrine hydrochloride and pseudoephedrine sulfate are found in many over-the-counter preparations either as single-ingredient preparations, or more commonly in combination with antihistamines, guaifenesin, dextromethorphan, paracetamol (acetaminophen), and/or NSAIDs (e.g., aspirin, ibuprofen, etc). Read more... or Edit at Wikipedia...
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Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(+)-y-Eph​edrine

(1S,2S)-2​-(Methyla​mino)-1-p​henylprop​an-1-ol

(1S,2S)-2​-methylam​ino-1-phe​nyl-propa​n-1-ol

(1S,2S)-E​phedrine

(aS)-a-[(​1S)-1-(Me​thylamino​)ethyl]be​nzenemeth​anol

[S-(R*,R*​)]-a-[1-(​Methylami​no)ethyl]​benzeneme​thanol

202-018-6 [EINECS/ELINCS]

benzeneme​thanol, a​lpha-[(1S​)-1-(meth​ylamino)e​thyl]-, (​alphaS)-

d-y-Ephed​rine

L(+)-y-Ep​hedrine

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Database ID(s)

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(Details...) ACD/Labs Predicted Properties
ACD/LogP: 1.05 # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): -1.99 ACD/LogD (pH 7.4): -0.96
ACD/BCF (pH 5.5): 1 ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 1 ACD/KOC (pH 7.4): 1
#H bond acceptors: 2 #H bond donors: 2
#Freely Rotating Bonds: 4 Polar Surface Area: 12.47 Å2
Index of Refraction: 1.528 Molar Refractivity: 50.15 cm3
Molar Volume: 162.7 cm3 Polarizability: 19.88 10-24cm3
Surface Tension: 38 dyne/cm Density: 1.015 g/cm3
Flash Point: 85.6 °C Enthalpy of Vaporization: 52.03 kJ/mol
Boiling Point: 255 °C at 760 mmHg Vapour Pressure: 0.00865 mmHg at 25°C
MeSH
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.68
    Log Kow (Exper. database match) =  0.89
       Exper. Ref:  Kril,MB & Fung,HL (1990)
    Log Kow (Exper. database match) =  1.13
       Exper. Ref:  Avdeef,A (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0107  (Modified Grain method)
    MP  (exp database):  40 deg C
    BP  (exp database):  225 deg C
    Subcooled liquid VP: 0.0147 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):  7.148e+004
       log Kow used: 1.13 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.36e+004 mg/L (30 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6425e+005 mg/L
    Wat Sol (Exper. database match) =  63600.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.65E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.255E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (exp database)
  Log Kaw used:  -8.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1095
   Biowin2 (Non-Linear Model)     :   0.9909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0404  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7870  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3965
   Biowin6 (MITI Non-Linear Model):   0.3268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5953
 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):  1.96 Pa (0.0147 mm Hg)
  Log Koa (Koawin est  ): 9.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E-006 
       Octanol/air (Koa) model:  0.000935 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.53E-005 
       Mackay model           :  0.000122 
       Octanol/air (Koa) model:  0.0696 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.7414 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.287 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.89E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.2
      Log Koc:  1.915 

 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 = -0.480 (BCF = 0.3312)
       log Kow used: 1.13 (expkow database)

 Volatilization from Water:
    Henry LC:  8.65E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.701E+006  hours   (3.625E+005 days)
    Half-Life from Model Lake : 9.492E+007  hours   (3.955E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0019          2.57         1000       
   Water     33.5            360          1000       
   Soil      66.5            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 616 hr
(Details...) SimBioSys LASSO
Descriptors: 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 1, 2, 3, 5, 5, 0, 6, 0, 0, 0, 0, 0, 0, 0
CategoryTargetPDB CodeLASSO Score
Nuclear Hormone ReceptorsPPARg, peroxisome proliferator activated receptor1fm90.03
Other EnzymesHIVRT, HIV reverse transcriptase1rt10.02
KinasesSRC, tyrosine kinase SRC2src0.01
Other EnzymesHMGR, hydroxymethylglutaryl-CoA reductase1hw80.01
Other EnzymesHIVPR, HIV protease1hpx0.01
Nuclear Hormone ReceptorsER, estrogen receptor; antagonist3ert0.01
MetalloenzymesPDE5, phosphodiesterase 51xp00.01
Serine ProteasesThrombin1ba80.01
Other EnzymesInhA, enoyl ACP reductase1p440.01
Nuclear Hormone ReceptorsMR, mineralocorticoid receptor2aa20.01
Other EnzymesPARP, poly(ADP-ribose) polymerase1efy0.01
Nuclear Hormone ReceptorsPR, progesterone receptor1sr70.01
Other EnzymesAmpC, AmpC beta-lactamase1xgj0.00
KinasesPDGFrb, platelet derived growth factor receptor kinaseN/A0.00
Other EnzymesPNP, purine nucleoside phosphorylase1b8o0.00
Other EnzymesGPB, glycogen phosphorylase1a8i0.00
Nuclear Hormone ReceptorsER, estrogen receptor; agonist1l2i0.00
Folate EnzymesGART, glycinamide ribonucleotide transformylase1c2t0.00
Folate EnzymesDHFR, dihydrofolate reductase3dfr0.00
MetalloenzymesACE, angiotensin-converting enzyme1o860.00
KinasesVEGFr2, vascular endothelial growth factor receptor1vr20.00
Other EnzymesSAHH, S-adenosyl-homocysteine hydrolase1a7a0.00
KinasesFGFr1, fibroblast growth factor receptor kinase1agw0.00
KinasesTK, thymidine kinase1kim0.00
Other EnzymesNA, neuraminidase1a4g0.00
MetalloenzymesADA, adenosine deaminase1stw0.00
Nuclear Hormone ReceptorsRXRa, retinoic X receptor R1mvc0.00
KinasesP38 MAP, P38 mitogen activated protein1kv20.00
Nuclear Hormone ReceptorsAR, androgen receptor1xq20.00
KinasesHSP90, human heat shock protein 901uy60.00
Serine ProteasesFXa, factor Xa1f0r0.00
KinasesCDK2, cyclindependent kinase 21ckp0.00
MetalloenzymesCOMT, catechol O-methyltransferase1h1d0.00
Other EnzymesCOX-2, cyclooxygenase-21cx20.00
Other EnzymesAChE, acetylcholinesterase1eve0.00
KinasesEGFr, epidermal growth factor receptor1m170.00
(Details...) Feedback
DateSeverityStatusFeedback
02/11/2008 23:27:58LowFixedtwo structures for pseudoephedrine, one w/o sterochem
Verdict: Resolved