ChemSpider 2D Image | 1-Cyano-2-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl]-3-(2-methyl-2-butanyl)guanidine | C19H25N5O2

1-Cyano-2-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl]-3-(2-methyl-2-butanyl)guanidine

  • Molecular FormulaC19H25N5O2
  • Average mass355.434 Da
  • Monoisotopic mass355.200836 Da
  • ChemSpider ID2300154

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-Cyan-2-[(3R,4S)-6-cyan-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl]-3-(2-methyl-2-butanyl)guanidin [German] [ACD/IUPAC Name]
1-Cyano-2-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl]-3-(2-methyl-2-butanyl)guanidine [ACD/IUPAC Name]
1-Cyano-2-[(3R,4S)-6-cyano-3-hydroxy-2,2-diméthyl-3,4-dihydro-2H-chromén-4-yl]-3-(2-méthyl-2-butanyl)guanidine [French] [ACD/IUPAC Name]
Guanidine, N-cyano-N''-[(3R,4S)-6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl]-N'-(1,1-dimethylpropyl)- [ACD/Index Name]
134017-78-0 [RN]
1-cyano-2-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-methylbutan-2-yl)guanidine
Guanidine, N-cyano-N'-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-N''-(1,1-dimethylpropyl)-,
GUANIDINE, N-CYANO-N-(6-CYANO-3,4-DIHYDRO-3-HYDROXY-2,2-DIMETHYL-2H-1-BENZOPYRAN-4-YL)-N-(1,1-DIMETHYLPROPYL)-,
trans-N-Cyano-N'-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl)-N''-(1,1-dimethylpropyl)guanidine
u89232

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

U 89232 [DBID]
U-89232 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 492.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 251.5±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 100.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.10
ACD/KOC (pH 5.5): 444.39
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.11
ACD/KOC (pH 7.4): 444.44
Polar Surface Area: 113 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 43.6±7.0 dyne/cm
Molar Volume: 299.2±7.0 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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.83E-013  (Modified Grain method)
    Subcooled liquid VP: 9.82E-011 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):  22.75
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7803.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.815E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -15.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8081
   Biowin2 (Non-Linear Model)     :   0.9259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0089  (months      )
   Biowin4 (Primary Survey Model) :   3.1694  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2968
   Biowin6 (MITI Non-Linear Model):   0.0337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1072
 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):  1.31E-008 Pa (9.82E-011 mm Hg)
  Log Koa (Koawin est  ): 18.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  229 
       Octanol/air (Koa) model:  3.24E+005 
   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 = 101.9290 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.259 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6548
      Log Koc:  3.816 

 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 = 1.227 (BCF = 16.87)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.88E+014  hours   (7.835E+012 days)
    Half-Life from Model Lake : 2.051E+015  hours   (8.547E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       4.37e-007       2.52         1000       
   Water     14.7            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.126           1.3e+004     0          
     Persistence Time: 2.37e+003 hr

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